1-cyclohexylidene-5-methylhex-5-en-2-one

C13H20O — CID 103457861

IUPAC1-cyclohexylidene-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)C=C1CCCCC1
InChIInChI=1S/C13H20O/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h10H,1,3-9H2,2H3
InChIKeyAGTOECNSMHIVLH-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.80
Rot. Bonds4

About 1-cyclohexylidene-5-methylhex-5-en-2-one

1-cyclohexylidene-5-methylhex-5-en-2-one (PubChem CID 103457861) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-cyclohexylidene-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-cyclohexylidene-5-methylhex-5-en-2-one
PubChem CID103457861
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-cyclohexylidene-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)C=C1CCCCC1
InChIInChI=1S/C13H20O/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h10H,1,3-9H2,2H3
InChIKeyAGTOECNSMHIVLH-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclohexylidene-5-methylhex-5-en-2-one?
The IUPAC name of 1-cyclohexylidene-5-methylhex-5-en-2-one (CID 103457861) is 1-cyclohexylidene-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-cyclohexylidene-5-methylhex-5-en-2-one?
The canonical SMILES for 1-cyclohexylidene-5-methylhex-5-en-2-one is C=C(C)CCC(=O)C=C1CCCCC1.
What is the InChIKey of 1-cyclohexylidene-5-methylhex-5-en-2-one?
The InChIKey is AGTOECNSMHIVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h10H,1,3-9H2,2H3.
What are the key properties of 1-cyclohexylidene-5-methylhex-5-en-2-one?
1-cyclohexylidene-5-methylhex-5-en-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylidene-5-methylhex-5-en-2-one is sourced from PubChem (CID 103457861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).