(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid

C29H52O4 — CID 129151583

IUPAC(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
SMILESC/C(=C\CCC(C)(O)CCCC(C)C(=O)O)CCCC(C)CCC1=CC(O)C(C)C(C)C1C
InChIInChI=1S/C29H52O4/c1-20(13-9-17-29(7,33)18-10-14-22(3)28(31)32)11-8-12-21(2)15-16-26-19-27(30)25(6)23(4)24(26)5/h13,19,21-25,27,30,33H,8-12,14-18H2,1-7H3,(H,31,32)/b20-13+
InChIKeyZUYCYHZOIFNVON-DEDYPNTBSA-N
MW464.73 g/mol
LogP7.15
Rot. Bonds15

About (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid

(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid (PubChem CID 129151583) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid.

Molecular Properties

Compound Name(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
PubChem CID129151583
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
SMILESC/C(=C\CCC(C)(O)CCCC(C)C(=O)O)CCCC(C)CCC1=CC(O)C(C)C(C)C1C
InChIInChI=1S/C29H52O4/c1-20(13-9-17-29(7,33)18-10-14-22(3)28(31)32)11-8-12-21(2)15-16-26-19-27(30)25(6)23(4)24(26)5/h13,19,21-25,27,30,33H,8-12,14-18H2,1-7H3,(H,31,32)/b20-13+
InChIKeyZUYCYHZOIFNVON-DEDYPNTBSA-N
XLogP7.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585
6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
CID 71146079
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542
(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
CID 163107949
(Z)-6-hydroxy-2,6,10-trimethylpentadec-13-enoic acid
CID 59229287
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
CID 72571506

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid?
The IUPAC name of (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid (CID 129151583) is (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid.
What is the SMILES notation for (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid?
The canonical SMILES for (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid is C/C(=C\CCC(C)(O)CCCC(C)C(=O)O)CCCC(C)CCC1=CC(O)C(C)C(C)C1C.
What is the InChIKey of (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid?
The InChIKey is ZUYCYHZOIFNVON-DEDYPNTBSA-N. The full InChI is InChI=1S/C29H52O4/c1-20(13-9-17-29(7,33)18-10-14-22(3)28(31)32)11-8-12-21(2)15-16-26-19-27(30)25(6)23(4)24(26)5/h13,19,21-25,27,30,33H,8-12,14-18H2,1-7H3,(H,31,32)/b20-13+.
What are the key properties of (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid?
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid has a molecular weight of 464.73 g/mol, XLogP of 7.15, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid is sourced from PubChem (CID 129151583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).