(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one

C20H32O2 — CID 70600401

IUPAC(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
SMILESCCCC/C=C\C[C@H]1C(=O)C=C[C@@H]1C=CCCC(O)CCC
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-14-19-17(15-16-20(19)22)12-9-10-13-18(21)11-4-2/h7-9,12,15-19,21H,3-6,10-11,13-14H2,1-2H3/b8-7-,12-9?/t17-,18?,19+/m0/s1
InChIKeyWZTTXMFCMJZOHR-FYFKWARFSA-N
MW304.47 g/mol
LogP4.99
Rot. Bonds11

About (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one

(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one (PubChem CID 70600401) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
PubChem CID70600401
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one
SMILESCCCC/C=C\C[C@H]1C(=O)C=C[C@@H]1C=CCCC(O)CCC
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-14-19-17(15-16-20(19)22)12-9-10-13-18(21)11-4-2/h7-9,12,15-19,21H,3-6,10-11,13-14H2,1-2H3/b8-7-,12-9?/t17-,18?,19+/m0/s1
InChIKeyWZTTXMFCMJZOHR-FYFKWARFSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(4S,5R)-4-[(E)-4-hydroxydec-1-enyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596510
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
2-(hydroxymethyl)-7-[(1R,2S)-2-oct-1-en-6-ynyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57203575
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
5-(1-hydroxybutyl)-4-[(E)-oct-1-enyl]cyclopent-2-en-1-one
CID 70405925
(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596792
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
O-[(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enyl] N-methylcarbamothioate
CID 88766525
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one (CID 70600401) is (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one is CCCC/C=C\C[C@H]1C(=O)C=C[C@@H]1C=CCCC(O)CCC.
What is the InChIKey of (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one?
The InChIKey is WZTTXMFCMJZOHR-FYFKWARFSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-6-7-8-14-19-17(15-16-20(19)22)12-9-10-13-18(21)11-4-2/h7-9,12,15-19,21H,3-6,10-11,13-14H2,1-2H3/b8-7-,12-9?/t17-,18?,19+/m0/s1.
What are the key properties of (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one?
(4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(Z)-hept-2-enyl]-4-(5-hydroxyoct-1-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 70600401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).