2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid

C20H30O4 — CID 54301011

IUPAC2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
SMILESCCCCCCC=CC1=C(CC=C=CCC(O)(O)C(=O)O)CCC1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-20(23,24)19(21)22/h8-10,12,23-24H,2-6,11,13-16H2,1H3,(H,21,22)
InChIKeySEDVRJZMINTQDS-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.25
Rot. Bonds11

About 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid

2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid (PubChem CID 54301011) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
PubChem CID54301011
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
SMILESCCCCCCC=CC1=C(CC=C=CCC(O)(O)C(=O)O)CCC1
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-20(23,24)19(21)22/h8-10,12,23-24H,2-6,11,13-16H2,1H3,(H,21,22)
InChIKeySEDVRJZMINTQDS-UHFFFAOYSA-N
XLogP4.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.25
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-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate
CID 88846269
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-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid
CID 57096407
2,2-dihydroxy-6-methyl-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88845303
1-[2-[(E)-hex-1-enyl]cyclohexen-1-yl]ethanone
CID 24975299
(8Z)-heptadeca-4,5,8-trienoic acid
CID 88698518
7-[(5S)-5-ethyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-diene-1,1-diol
CID 57202369
2,2-dihydroxy-6-methyl-7-[(1R,2S)-2-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoic acid
CID 57162282
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-hydroxy-2-propylnonadec-4-enoic acid
CID 150727907
acetic acid;(E)-tetradec-7-ene
CID 174697247
4-[(E)-non-1-enyl]benzoic acid
CID 19834795

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid?
The IUPAC name of 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid (CID 54301011) is 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid.
What is the SMILES notation for 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid?
The canonical SMILES for 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid is CCCCCCC=CC1=C(CC=C=CCC(O)(O)C(=O)O)CCC1.
What is the InChIKey of 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid?
The InChIKey is SEDVRJZMINTQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-20(23,24)19(21)22/h8-10,12,23-24H,2-6,11,13-16H2,1H3,(H,21,22).
What are the key properties of 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid?
2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid is sourced from PubChem (CID 54301011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).