(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid

C34H54O3 — CID 24785449

IUPAC(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCCCCCCCOc1c(C(C)(C)C)cc(/C(C)=C/C=C/C(C)=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C34H54O3/c1-10-11-12-13-14-15-16-17-18-22-37-32-29(33(4,5)6)24-28(25-30(32)34(7,8)9)27(3)21-19-20-26(2)23-31(35)36/h19-21,23-25H,10-18,22H2,1-9H3,(H,35,36)/b20-19+,26-23+,27-21+
InChIKeyVZMTVAVVEODXOE-ZVZYHMSYSA-N
MW510.80 g/mol
LogP10.18
Rot. Bonds15

About (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 24785449) has the molecular formula C34H54O3 and a molecular weight of 510.80 g/mol. Its IUPAC name is (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
PubChem CID24785449
Molecular FormulaC34H54O3
Molecular Weight510.80 g/mol
Exact Mass510.41
IUPAC Name(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCCCCCCCCCOc1c(C(C)(C)C)cc(/C(C)=C/C=C/C(C)=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C34H54O3/c1-10-11-12-13-14-15-16-17-18-22-37-32-29(33(4,5)6)24-28(25-30(32)34(7,8)9)27(3)21-19-20-26(2)23-31(35)36/h19-21,23-25H,10-18,22H2,1-9H3,(H,35,36)/b20-19+,26-23+,27-21+
InChIKeyVZMTVAVVEODXOE-ZVZYHMSYSA-N
XLogP10.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
1,3-ditert-butyl-2-ethoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 59926362
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
CID 143583906
5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91006241
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
CID 18705081
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid
CID 24785721

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid (CID 24785449) is (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid is CCCCCCCCCCCOc1c(C(C)(C)C)cc(/C(C)=C/C=C/C(C)=C/C(=O)O)cc1C(C)(C)C.
What is the InChIKey of (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is VZMTVAVVEODXOE-ZVZYHMSYSA-N. The full InChI is InChI=1S/C34H54O3/c1-10-11-12-13-14-15-16-17-18-22-37-32-29(33(4,5)6)24-28(25-30(32)34(7,8)9)27(3)21-19-20-26(2)23-31(35)36/h19-21,23-25H,10-18,22H2,1-9H3,(H,35,36)/b20-19+,26-23+,27-21+.
What are the key properties of (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 510.80 g/mol, XLogP of 10.18, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 24785449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).