8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

C18H27O3- — CID 157010136

IUPAC8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C/CC1C(=O)C=CC1CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3+
InChIKeyPMTMAFAPLCGXGK-XVNBXDOJSA-M
MW291.41 g/mol
LogP3.19
Rot. Bonds11

About 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate (PubChem CID 157010136) has the molecular formula C18H27O3- and a molecular weight of 291.41 g/mol. Its IUPAC name is 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate.

Molecular Properties

Compound Name8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID157010136
Molecular FormulaC18H27O3-
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
SMILESCC/C=C/CC1C(=O)C=CC1CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3+
InChIKeyPMTMAFAPLCGXGK-XVNBXDOJSA-M
XLogP3.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
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-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
methyl 2-[(1S,5R)-4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 23653801
butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70686255
tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70690394
(4-hydroxyphenyl) 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70688376
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 71446729
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57029698
8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57140099
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
5-[(1S,5S)-5-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
CID 171116312
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
CID 22645987
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 23676667

Frequently Asked Questions

What is the IUPAC name of 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The IUPAC name of 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate (CID 157010136) is 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate.
What is the SMILES notation for 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The canonical SMILES for 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate is CC/C=C/CC1C(=O)C=CC1CCCCCCCC(=O)[O-].
What is the InChIKey of 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
The InChIKey is PMTMAFAPLCGXGK-XVNBXDOJSA-M. The full InChI is InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3+.
What are the key properties of 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate?
8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate has a molecular weight of 291.41 g/mol, XLogP of 3.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate is sourced from PubChem (CID 157010136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).