(E)-1-cyclohexyl-2-methylhex-2-en-1-one

C13H22O — CID 10878042

IUPAC(E)-1-cyclohexyl-2-methylhex-2-en-1-one
SMILESCCC/C=C(\C)C(=O)C1CCCCC1
InChIInChI=1S/C13H22O/c1-3-4-8-11(2)13(14)12-9-6-5-7-10-12/h8,12H,3-7,9-10H2,1-2H3/b11-8+
InChIKeyYDKBEMVZYQYPIH-DHZHZOJOSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds4

About (E)-1-cyclohexyl-2-methylhex-2-en-1-one

(E)-1-cyclohexyl-2-methylhex-2-en-1-one (PubChem CID 10878042) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-1-cyclohexyl-2-methylhex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-2-methylhex-2-en-1-one
PubChem CID10878042
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(E)-1-cyclohexyl-2-methylhex-2-en-1-one
SMILESCCC/C=C(\C)C(=O)C1CCCCC1
InChIInChI=1S/C13H22O/c1-3-4-8-11(2)13(14)12-9-6-5-7-10-12/h8,12H,3-7,9-10H2,1-2H3/b11-8+
InChIKeyYDKBEMVZYQYPIH-DHZHZOJOSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-2-methylhex-2-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-2-methylhex-2-en-1-one (CID 10878042) is (E)-1-cyclohexyl-2-methylhex-2-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-2-methylhex-2-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-2-methylhex-2-en-1-one is CCC/C=C(\C)C(=O)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-2-methylhex-2-en-1-one?
The InChIKey is YDKBEMVZYQYPIH-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H22O/c1-3-4-8-11(2)13(14)12-9-6-5-7-10-12/h8,12H,3-7,9-10H2,1-2H3/b11-8+.
What are the key properties of (E)-1-cyclohexyl-2-methylhex-2-en-1-one?
(E)-1-cyclohexyl-2-methylhex-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-2-methylhex-2-en-1-one is sourced from PubChem (CID 10878042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).