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

C20H32O4 — CID 21403780

IUPAC(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
SMILESCCCCCCC(O)/C=C/C1CCC(=O)C1C/C=C/CCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-8-11-20(23)24/h5,7,12,14,16-18,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)/b7-5+,14-12+
InChIKeyKEVQNRSRKDYVIU-BGUVSGJASA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds12

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

(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid (PubChem CID 21403780) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
PubChem CID21403780
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
SMILESCCCCCCC(O)/C=C/C1CCC(=O)C1C/C=C/CCC(=O)O
InChIInChI=1S/C20H32O4/c1-2-3-4-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-8-11-20(23)24/h5,7,12,14,16-18,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)/b7-5+,14-12+
InChIKeyKEVQNRSRKDYVIU-BGUVSGJASA-N
XLogP4.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]hex-4-enoic acid
CID 54240901
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
7-[(1R,2R)-2-[(3S)-3-(dihydroxymethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57088330
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474422
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 90474637
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
CID 70570860
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid?
The IUPAC name of (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid (CID 21403780) is (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid.
What is the SMILES notation for (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid?
The canonical SMILES for (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid is CCCCCCC(O)/C=C/C1CCC(=O)C1C/C=C/CCC(=O)O.
What is the InChIKey of (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid?
The InChIKey is KEVQNRSRKDYVIU-BGUVSGJASA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-8-11-20(23)24/h5,7,12,14,16-18,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)/b7-5+,14-12+.
What are the key properties of (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid?
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid is sourced from PubChem (CID 21403780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).