4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one

C20H30O3 — CID 123515529

IUPAC4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one
SMILESCCC=CCC(O)CC=C1C(=O)C=CC1CC=CCCCCO
InChIInChI=1S/C20H30O3/c1-2-3-7-11-18(22)13-14-19-17(12-15-20(19)23)10-8-5-4-6-9-16-21/h3,5,7-8,12,14-15,17-18,21-22H,2,4,6,9-11,13,16H2,1H3
InChIKeyMJMACXMBNNEKPP-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.88
Rot. Bonds11

About 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one

4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one (PubChem CID 123515529) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one
PubChem CID123515529
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one
SMILESCCC=CCC(O)CC=C1C(=O)C=CC1CC=CCCCCO
InChIInChI=1S/C20H30O3/c1-2-3-7-11-18(22)13-14-19-17(12-15-20(19)23)10-8-5-4-6-9-16-21/h3,5,7-8,12,14-15,17-18,21-22H,2,4,6,9-11,13,16H2,1H3
InChIKeyMJMACXMBNNEKPP-UHFFFAOYSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
The IUPAC name of 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one (CID 123515529) is 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one.
What is the SMILES notation for 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
The canonical SMILES for 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one is CCC=CCC(O)CC=C1C(=O)C=CC1CC=CCCCCO.
What is the InChIKey of 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
The InChIKey is MJMACXMBNNEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-7-11-18(22)13-14-19-17(12-15-20(19)23)10-8-5-4-6-9-16-21/h3,5,7-8,12,14-15,17-18,21-22H,2,4,6,9-11,13,16H2,1H3.
What are the key properties of 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one?
4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxyhept-2-enyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 123515529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).