6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid

C18H28O4 — CID 54240901

IUPAC6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
SMILESCCCCC(O)C=CC1CCC(=O)C1CC=CCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-7-15(19)12-10-14-11-13-17(20)16(14)8-5-4-6-9-18(21)22/h4-5,10,12,14-16,19H,2-3,6-9,11,13H2,1H3,(H,21,22)
InChIKeyQPXRUTQUJWQNBD-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds10

About 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid

6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid (PubChem CID 54240901) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
PubChem CID54240901
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
SMILESCCCCC(O)C=CC1CCC(=O)C1CC=CCCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-7-15(19)12-10-14-11-13-17(20)16(14)8-5-4-6-9-18(21)22/h4-5,10,12,14-16,19H,2-3,6-9,11,13H2,1H3,(H,21,22)
InChIKeyQPXRUTQUJWQNBD-UHFFFAOYSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
CID 70570860
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54158140
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid?
The IUPAC name of 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid (CID 54240901) is 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid.
What is the SMILES notation for 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid?
The canonical SMILES for 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid is CCCCC(O)C=CC1CCC(=O)C1CC=CCCC(=O)O.
What is the InChIKey of 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid?
The InChIKey is QPXRUTQUJWQNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-7-15(19)12-10-14-11-13-17(20)16(14)8-5-4-6-9-18(21)22/h4-5,10,12,14-16,19H,2-3,6-9,11,13H2,1H3,(H,21,22).
What are the key properties of 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid?
6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid is sourced from PubChem (CID 54240901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).