14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid

C28H48O4 — CID 72571506

IUPAC14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
SMILESCCC1=C(OC(CO)CCCC(C)CCC=C(C)CCCC(C)C(=O)O)C(C)C(C)C=C1
InChIInChI=1S/C28H48O4/c1-7-25-18-17-22(4)24(6)27(25)32-26(19-29)16-10-14-21(3)12-8-11-20(2)13-9-15-23(5)28(30)31/h11,17-18,21-24,26,29H,7-10,12-16,19H2,1-6H3,(H,30,31)
InChIKeyMGCQAQVSVPHMMF-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.29
Rot. Bonds16

About 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid

14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid (PubChem CID 72571506) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid.

Molecular Properties

Compound Name14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
PubChem CID72571506
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
SMILESCCC1=C(OC(CO)CCCC(C)CCC=C(C)CCCC(C)C(=O)O)C(C)C(C)C=C1
InChIInChI=1S/C28H48O4/c1-7-25-18-17-22(4)24(6)27(25)32-26(19-29)16-10-14-21(3)12-8-11-20(2)13-9-15-23(5)28(30)31/h11,17-18,21-24,26,29H,7-10,12-16,19H2,1-6H3,(H,30,31)
InChIKeyMGCQAQVSVPHMMF-UHFFFAOYSA-N
XLogP7.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxybutan-1-ol
CID 59824177
(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
CID 59824213
(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
CID 59824181
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
CID 163107949
(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527

Frequently Asked Questions

What is the IUPAC name of 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid?
The IUPAC name of 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid (CID 72571506) is 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid.
What is the SMILES notation for 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid?
The canonical SMILES for 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid is CCC1=C(OC(CO)CCCC(C)CCC=C(C)CCCC(C)C(=O)O)C(C)C(C)C=C1.
What is the InChIKey of 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid?
The InChIKey is MGCQAQVSVPHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-7-25-18-17-22(4)24(6)27(25)32-26(19-29)16-10-14-21(3)12-8-11-20(2)13-9-15-23(5)28(30)31/h11,17-18,21-24,26,29H,7-10,12-16,19H2,1-6H3,(H,30,31).
What are the key properties of 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid?
14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid has a molecular weight of 448.69 g/mol, XLogP of 7.29, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid is sourced from PubChem (CID 72571506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).