(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal

C104H159NO8 — CID 162218547

IUPAC(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
SMILESC/C=C(C)/C=C/C=C(/C)c1cc(C(C)C)cc(C(C)C)c1OCCCCCC.C/C=C(\C)CC=O.CCCCCCOc1c(/C(C)=C\C#N)cc(C(C)C)cc1C(C)C.CCCCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C.CCCCCCOc1c(/C(C)=C\C=O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H40O3.C27H42O.C22H33NO.C22H34O2.C6H10O/c1-8-9-10-11-15-30-27-24(20(4)5)17-23(19(2)3)18-25(27)22(7)14-12-13-21(6)16-26(28)29;1-9-11-12-13-17-28-27-25(21(5)6)18-24(20(3)4)19-26(27)23(8)16-14-15-22(7)10-2;2*1-7-8-9-10-13-24-22-20(17(4)5)14-19(16(2)3)15-21(22)18(6)11-12-23;1-3-6(2)4-5-7/h12-14,16-20H,8-11,15H2,1-7H3,(H,28,29);10,14-16,18-21H,9,11-13,17H2,1-8H3;11,14-17H,7-10,13H2,1-6H3;11-12,14-17H,7-10,13H2,1-6H3;3,5H,4H2,1-2H3/b13-12+,21-16+,22-14-;15-14+,22-10+,23-16-;2*18-11-;6-3+
InChIKeyZTUPZDHRRGTKFV-ILOMPSDQSA-N
MW1551.41 g/mol
LogP31.56
Rot. Bonds44

About (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal

(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal (PubChem CID 162218547) has the molecular formula C104H159NO8 and a molecular weight of 1551.41 g/mol. Its IUPAC name is (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal.

Molecular Properties

Compound Name(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
PubChem CID162218547
Molecular FormulaC104H159NO8
Molecular Weight1551.41 g/mol
Exact Mass1550.21
IUPAC Name(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
SMILESC/C=C(C)/C=C/C=C(/C)c1cc(C(C)C)cc(C(C)C)c1OCCCCCC.C/C=C(\C)CC=O.CCCCCCOc1c(/C(C)=C\C#N)cc(C(C)C)cc1C(C)C.CCCCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C.CCCCCCOc1c(/C(C)=C\C=O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H40O3.C27H42O.C22H33NO.C22H34O2.C6H10O/c1-8-9-10-11-15-30-27-24(20(4)5)17-23(19(2)3)18-25(27)22(7)14-12-13-21(6)16-26(28)29;1-9-11-12-13-17-28-27-25(21(5)6)18-24(20(3)4)19-26(27)23(8)16-14-15-22(7)10-2;2*1-7-8-9-10-13-24-22-20(17(4)5)14-19(16(2)3)15-21(22)18(6)11-12-23;1-3-6(2)4-5-7/h12-14,16-20H,8-11,15H2,1-7H3,(H,28,29);10,14-16,18-21H,9,11-13,17H2,1-8H3;11,14-17H,7-10,13H2,1-6H3;11-12,14-17H,7-10,13H2,1-6H3;3,5H,4H2,1-2H3/b13-12+,21-16+,22-14-;15-14+,22-10+,23-16-;2*18-11-;6-3+
InChIKeyZTUPZDHRRGTKFV-ILOMPSDQSA-N
XLogP31.56
TPSA132.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001551.41
LogP ≤ 531.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal with MolForge

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Launch Full Analysis

Related Compounds

(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881
(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 11139861
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
1-[(2Z,4E,6E)-3,6-dimethylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)-2-propoxybenzene
CID 142051706
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
CID 54343743

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal?
The IUPAC name of (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal (CID 162218547) is (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal.
What is the SMILES notation for (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal?
The canonical SMILES for (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal is C/C=C(C)/C=C/C=C(/C)c1cc(C(C)C)cc(C(C)C)c1OCCCCCC.C/C=C(\C)CC=O.CCCCCCOc1c(/C(C)=C\C#N)cc(C(C)C)cc1C(C)C.CCCCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C.CCCCCCOc1c(/C(C)=C\C=O)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal?
The InChIKey is ZTUPZDHRRGTKFV-ILOMPSDQSA-N. The full InChI is InChI=1S/C27H40O3.C27H42O.C22H33NO.C22H34O2.C6H10O/c1-8-9-10-11-15-30-27-24(20(4)5)17-23(19(2)3)18-25(27)22(7)14-12-13-21(6)16-26(28)29;1-9-11-12-13-17-28-27-25(21(5)6)18-24(20(3)4)19-26(27)23(8)16-14-15-22(7)10-2;2*1-7-8-9-10-13-24-22-20(17(4)5)14-19(16(2)3)15-21(22)18(6)11-12-23;1-3-6(2)4-5-7/h12-14,16-20H,8-11,15H2,1-7H3,(H,28,29);10,14-16,18-21H,9,11-13,17H2,1-8H3;11,14-17H,7-10,13H2,1-6H3;11-12,14-17H,7-10,13H2,1-6H3;3,5H,4H2,1-2H3/b13-12+,21-16+,22-14-;15-14+,22-10+,23-16-;2*18-11-;6-3+.
What are the key properties of (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal?
(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal has a molecular weight of 1551.41 g/mol, XLogP of 31.56, 44 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal is sourced from PubChem (CID 162218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).