6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid

C19H30O4 — CID 57257251

IUPAC6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
SMILESCCCCCC(=O)C=CC1CCC(O)C1CC=CCCC(=O)O
InChIInChI=1S/C19H30O4/c1-2-3-5-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-7-10-19(22)23/h4,6,11,13,15,17-18,21H,2-3,5,7-10,12,14H2,1H3,(H,22,23)
InChIKeyXYCINZJJSUHPCD-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.89
Rot. Bonds11

About 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid

6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid (PubChem CID 57257251) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
PubChem CID57257251
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
SMILESCCCCCC(=O)C=CC1CCC(O)C1CC=CCCC(=O)O
InChIInChI=1S/C19H30O4/c1-2-3-5-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-7-10-19(22)23/h4,6,11,13,15,17-18,21H,2-3,5,7-10,12,14H2,1H3,(H,22,23)
InChIKeyXYCINZJJSUHPCD-UHFFFAOYSA-N
XLogP3.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.89
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-hydroxy-5-(3-oxohex-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57284692
7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502
(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
(E)-7-[2-[(Z)-4-ethyl-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 149434844
7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
CID 21403683
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 58806910
(Z)-7-[(1S,4R,5R,6R)-6-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 6443615
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid
CID 21403664

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid?
The IUPAC name of 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid (CID 57257251) is 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid.
What is the SMILES notation for 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid?
The canonical SMILES for 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid is CCCCCC(=O)C=CC1CCC(O)C1CC=CCCC(=O)O.
What is the InChIKey of 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid?
The InChIKey is XYCINZJJSUHPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-2-3-5-8-16(20)13-11-15-12-14-18(21)17(15)9-6-4-7-10-19(22)23/h4,6,11,13,15,17-18,21H,2-3,5,7-10,12,14H2,1H3,(H,22,23).
What are the key properties of 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid?
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid has a molecular weight of 322.45 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid is sourced from PubChem (CID 57257251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).