(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one

C12H18O — CID 23330257

IUPAC(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/C1CC=C(C)CC1
InChIInChI=1S/C12H18O/c1-9-4-6-12(7-5-9)8-10(2)11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+
InChIKeyQBSNZMZZASIEJD-CSKARUKUSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds2

About (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one

(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one (PubChem CID 23330257) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one
PubChem CID23330257
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/C1CC=C(C)CC1
InChIInChI=1S/C12H18O/c1-9-4-6-12(7-5-9)8-10(2)11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+
InChIKeyQBSNZMZZASIEJD-CSKARUKUSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.27
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 (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one (CID 23330257) is (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one is CC(=O)/C(C)=C/C1CC=C(C)CC1.
What is the InChIKey of (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one?
The InChIKey is QBSNZMZZASIEJD-CSKARUKUSA-N. The full InChI is InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)8-10(2)11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+.
What are the key properties of (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one?
(E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(4-methylcyclohex-3-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 23330257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).