2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid

C23H36O4 — CID 57096407

IUPAC2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid
SMILESCCCCCCC=CC1=C(CC(C)=C=C(C)CC(O)(O)C(=O)O)[C@@H](C)CC1
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-20-13-12-19(4)21(20)15-17(2)14-18(3)16-23(26,27)22(24)25/h10-11,19,26-27H,5-9,12-13,15-16H2,1-4H3,(H,24,25)/t14?,19-/m0/s1
InChIKeyXKSSBBODCXMFSD-PKDNWHCCSA-N
MW376.54 g/mol
LogP5.28
Rot. Bonds11

About 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid

2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid (PubChem CID 57096407) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid
PubChem CID57096407
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid
SMILESCCCCCCC=CC1=C(CC(C)=C=C(C)CC(O)(O)C(=O)O)[C@@H](C)CC1
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-20-13-12-19(4)21(20)15-17(2)14-18(3)16-23(26,27)22(24)25/h10-11,19,26-27H,5-9,12-13,15-16H2,1-4H3,(H,24,25)/t14?,19-/m0/s1
InChIKeyXKSSBBODCXMFSD-PKDNWHCCSA-N
XLogP5.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate
CID 88846015
2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
CID 54301011
2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88845303
methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate
CID 57050062
acetic acid;(E)-tetradec-7-ene
CID 174697247
7-[(5S)-5-ethyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-diene-1,1-diol
CID 57202369
carbonic acid;(Z)-octadec-9-ene
CID 87599003
acetic acid;(Z)-octadec-2-en-1-ol
CID 175144339
undec-2-enoic acid
CID 519180
2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid
CID 141136168
2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57162282
4-[(E)-non-1-enyl]benzoic acid
CID 19834795

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid?
The IUPAC name of 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid (CID 57096407) is 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid.
What is the SMILES notation for 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid?
The canonical SMILES for 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid is CCCCCCC=CC1=C(CC(C)=C=C(C)CC(O)(O)C(=O)O)[C@@H](C)CC1.
What is the InChIKey of 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid?
The InChIKey is XKSSBBODCXMFSD-PKDNWHCCSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-20-13-12-19(4)21(20)15-17(2)14-18(3)16-23(26,27)22(24)25/h10-11,19,26-27H,5-9,12-13,15-16H2,1-4H3,(H,24,25)/t14?,19-/m0/s1.
What are the key properties of 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid?
2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid has a molecular weight of 376.54 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid is sourced from PubChem (CID 57096407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).