[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene

C38H52O2 — CID 166540491

IUPAC[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene
SMILESC=C.CC(C)=CCCC(C)/C=C/c1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C\C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C36H48O2.C2H4/c1-27(2)12-9-13-28(3)17-19-32-20-22-33(23-21-32)38-35(37)26-30(5)15-10-14-29(4)18-24-34-31(6)16-11-25-36(34,7)8;1-2/h10,12,14-15,17-24,26,28H,9,11,13,16,25H2,1-8H3;1-2H2/b15-10+,19-17+,24-18-,29-14+,30-26+;
InChIKeyYKTKCNGGCRPQPL-BDADBLKVSA-N
MW540.83 g/mol
LogP11.32
Rot. Bonds11

About [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene

[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene (PubChem CID 166540491) has the molecular formula C38H52O2 and a molecular weight of 540.83 g/mol. Its IUPAC name is [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene.

Molecular Properties

Compound Name[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene
PubChem CID166540491
Molecular FormulaC38H52O2
Molecular Weight540.83 g/mol
Exact Mass540.40
IUPAC Name[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene
SMILESC=C.CC(C)=CCCC(C)/C=C/c1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C\C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C36H48O2.C2H4/c1-27(2)12-9-13-28(3)17-19-32-20-22-33(23-21-32)38-35(37)26-30(5)15-10-14-29(4)18-24-34-31(6)16-11-25-36(34,7)8;1-2/h10,12,14-15,17-24,26,28H,9,11,13,16,25H2,1-8H3;1-2H2/b15-10+,19-17+,24-18-,29-14+,30-26+;
InChIKeyYKTKCNGGCRPQPL-BDADBLKVSA-N
XLogP11.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene with MolForge

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Related Compounds

[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene
CID 166478804
[4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 167250035
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] (2Z,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 166540489
2-methylpropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10316249
(4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87462096
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] 4-ethenylbenzoate
CID 87852427
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
CID 18800981
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
[2-(acetyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 54511422

Frequently Asked Questions

What is the IUPAC name of [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene?
The IUPAC name of [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene (CID 166540491) is [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene.
What is the SMILES notation for [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene?
The canonical SMILES for [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene is C=C.CC(C)=CCCC(C)/C=C/c1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C\C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene?
The InChIKey is YKTKCNGGCRPQPL-BDADBLKVSA-N. The full InChI is InChI=1S/C36H48O2.C2H4/c1-27(2)12-9-13-28(3)17-19-32-20-22-33(23-21-32)38-35(37)26-30(5)15-10-14-29(4)18-24-34-31(6)16-11-25-36(34,7)8;1-2/h10,12,14-15,17-24,26,28H,9,11,13,16,25H2,1-8H3;1-2H2/b15-10+,19-17+,24-18-,29-14+,30-26+;.
What are the key properties of [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene?
[4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene has a molecular weight of 540.83 g/mol, XLogP of 11.32, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E)-3,7-dimethylocta-1,6-dienyl]phenyl] (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethene is sourced from PubChem (CID 166540491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).