2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one

C18H30O3 — CID 20542886

IUPAC2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one
SMILESCC(C)C(=O)/C=C/C1CCC(=O)C1CCCCCCCO
InChIInChI=1S/C18H30O3/c1-14(2)17(20)11-9-15-10-12-18(21)16(15)8-6-4-3-5-7-13-19/h9,11,14-16,19H,3-8,10,12-13H2,1-2H3/b11-9+
InChIKeyOUNFZKANAGOIEA-PKNBQFBNSA-N
MW294.44 g/mol
LogP3.70
Rot. Bonds10

About 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one

2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one (PubChem CID 20542886) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one
PubChem CID20542886
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one
SMILESCC(C)C(=O)/C=C/C1CCC(=O)C1CCCCCCCO
InChIInChI=1S/C18H30O3/c1-14(2)17(20)11-9-15-10-12-18(21)16(15)8-6-4-3-5-7-13-19/h9,11,14-16,19H,3-8,10,12-13H2,1-2H3/b11-9+
InChIKeyOUNFZKANAGOIEA-PKNBQFBNSA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one?
The IUPAC name of 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one (CID 20542886) is 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one.
What is the SMILES notation for 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one?
The canonical SMILES for 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one is CC(C)C(=O)/C=C/C1CCC(=O)C1CCCCCCCO.
What is the InChIKey of 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one?
The InChIKey is OUNFZKANAGOIEA-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H30O3/c1-14(2)17(20)11-9-15-10-12-18(21)16(15)8-6-4-3-5-7-13-19/h9,11,14-16,19H,3-8,10,12-13H2,1-2H3/b11-9+.
What are the key properties of 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one?
2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one has a molecular weight of 294.44 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 20542886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).