4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one

C21H32O2 — CID 130467708

IUPAC4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
SMILESCC/C=C\CCCC=C1C(=O)C=CC1(C)C/C=C\CCCCO
InChIInChI=1S/C21H32O2/c1-3-4-5-6-8-11-14-19-20(23)15-17-21(19,2)16-12-9-7-10-13-18-22/h4-5,9,12,14-15,17,22H,3,6-8,10-11,13,16,18H2,1-2H3/b5-4-,12-9-,19-14?
InChIKeyUNCKSERHJSIPJF-PMLHQUQGSA-N
MW316.49 g/mol
LogP5.30
Rot. Bonds11

About 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one

4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one (PubChem CID 130467708) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
PubChem CID130467708
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
SMILESCC/C=C\CCCC=C1C(=O)C=CC1(C)C/C=C\CCCCO
InChIInChI=1S/C21H32O2/c1-3-4-5-6-8-11-14-19-20(23)15-17-21(19,2)16-12-9-7-10-13-18-22/h4-5,9,12,14-15,17,22H,3,6-8,10-11,13,16,18H2,1-2H3/b5-4-,12-9-,19-14?
InChIKeyUNCKSERHJSIPJF-PMLHQUQGSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.30
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 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
The IUPAC name of 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one (CID 130467708) is 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one.
What is the SMILES notation for 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
The canonical SMILES for 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one is CC/C=C\CCCC=C1C(=O)C=CC1(C)C/C=C\CCCCO.
What is the InChIKey of 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
The InChIKey is UNCKSERHJSIPJF-PMLHQUQGSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-4-5-6-8-11-14-19-20(23)15-17-21(19,2)16-12-9-7-10-13-18-22/h4-5,9,12,14-15,17,22H,3,6-8,10-11,13,16,18H2,1-2H3/b5-4-,12-9-,19-14?.
What are the key properties of 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one?
4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one has a molecular weight of 316.49 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 130467708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).