(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one

C20H30O2 — CID 122660100

IUPAC(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC
InChIInChI=1S/C20H30O2/c1-3-5-7-8-10-11-17-13-16-20(22)19(17)15-14-18(21)12-9-6-4-2/h6,8-10,13,15-18,21H,3-5,7,11-12,14H2,1-2H3/b9-6-,10-8-,19-15+/t17-,18-/m0/s1
InChIKeyFPVOFFGDWPGJKR-NNFIBJQMSA-N
MW302.46 g/mol
LogP4.91
Rot. Bonds10

About (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one

(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one (PubChem CID 122660100) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
PubChem CID122660100
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one
SMILESCC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC
InChIInChI=1S/C20H30O2/c1-3-5-7-8-10-11-17-13-16-20(22)19(17)15-14-18(21)12-9-6-4-2/h6,8-10,13,15-18,21H,3-5,7,11-12,14H2,1-2H3/b9-6-,10-8-,19-15+/t17-,18-/m0/s1
InChIKeyFPVOFFGDWPGJKR-NNFIBJQMSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.91
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one (CID 122660100) is (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one is CC/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC.
What is the InChIKey of (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
The InChIKey is FPVOFFGDWPGJKR-NNFIBJQMSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-5-7-8-10-11-17-13-16-20(22)19(17)15-14-18(21)12-9-6-4-2/h6,8-10,13,15-18,21H,3-5,7,11-12,14H2,1-2H3/b9-6-,10-8-,19-15+/t17-,18-/m0/s1.
What are the key properties of (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one?
(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-4-[(Z)-hept-2-enyl]-5-[(Z,3S)-3-hydroxyoct-5-enylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 122660100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).