(4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one

C12H18O — CID 15365737

IUPAC(4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one
SMILESCCC/C=C1\CC(C)C(=O)C=C1C
InChIInChI=1S/C12H18O/c1-4-5-6-11-7-10(3)12(13)8-9(11)2/h6,8,10H,4-5,7H2,1-3H3/b11-6+
InChIKeyPLVBZHPXODLHKR-IZZDOVSWSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds2

About (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one

(4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one (PubChem CID 15365737) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one
PubChem CID15365737
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one
SMILESCCC/C=C1\CC(C)C(=O)C=C1C
InChIInChI=1S/C12H18O/c1-4-5-6-11-7-10(3)12(13)8-9(11)2/h6,8,10H,4-5,7H2,1-3H3/b11-6+
InChIKeyPLVBZHPXODLHKR-IZZDOVSWSA-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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one (CID 15365737) is (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one is CCC/C=C1\CC(C)C(=O)C=C1C.
What is the InChIKey of (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one?
The InChIKey is PLVBZHPXODLHKR-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H18O/c1-4-5-6-11-7-10(3)12(13)8-9(11)2/h6,8,10H,4-5,7H2,1-3H3/b11-6+.
What are the key properties of (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one?
(4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-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 (4E)-4-butylidene-3,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 15365737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).