2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid

C21H32O4 — CID 57162282

IUPAC2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
SMILESCCCCCCC=C[C@H]1C=CC[C@@H]1CC(C)=C=CCC(O)(O)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-12-18-13-9-14-19(18)16-17(2)11-10-15-21(24,25)20(22)23/h8-10,12-13,18-19,24-25H,3-7,14-16H2,1-2H3,(H,22,23)/t11?,18-,19+/m0/s1
InChIKeyJSRBVKUIBGATMZ-BQDKEWAUSA-N
MW348.48 g/mol
LogP4.35
Rot. Bonds11

About 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid

2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid (PubChem CID 57162282) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
PubChem CID57162282
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
SMILESCCCCCCC=C[C@H]1C=CC[C@@H]1CC(C)=C=CCC(O)(O)C(=O)O
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-12-18-13-9-14-19(18)16-17(2)11-10-15-21(24,25)20(22)23/h8-10,12-13,18-19,24-25H,3-7,14-16H2,1-2H3,(H,22,23)/t11?,18-,19+/m0/s1
InChIKeyJSRBVKUIBGATMZ-BQDKEWAUSA-N
XLogP4.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88845303
(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
(3S,4S)-3-oct-1-enyl-4-oct-2-enylcyclopentene
CID 57204921
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
CID 54359075
8-[(1S,2R)-2-[(E)-4-ethyl-4-hydroxydec-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70583229
8-[(1S,2S)-2-deca-1,5-dienylcyclopent-3-en-1-yl]octane-1,2-diol
CID 54523599
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
methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate
CID 57252041
2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
CID 54301011
8-[(1S,2R)-2-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]cyclopent-3-en-1-yl]octyl acetate
CID 70582420
(Z)-7-(5-hydroxycyclopent-2-en-1-yl)hept-6-enoic acid
CID 86732970

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
The IUPAC name of 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid (CID 57162282) is 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid.
What is the SMILES notation for 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
The canonical SMILES for 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid is CCCCCCC=C[C@H]1C=CC[C@@H]1CC(C)=C=CCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
The InChIKey is JSRBVKUIBGATMZ-BQDKEWAUSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-8-12-18-13-9-14-19(18)16-17(2)11-10-15-21(24,25)20(22)23/h8-10,12-13,18-19,24-25H,3-7,14-16H2,1-2H3,(H,22,23)/t11?,18-,19+/m0/s1.
What are the key properties of 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid?
2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid is sourced from PubChem (CID 57162282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).