(4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one

C13H18O2 — CID 6428786

IUPAC(4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one
SMILESCC(=O)C/C=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3/b12-6+
InChIKeyQATWEJYZQLSRAL-WUXMJOGZSA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds2

About (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one

(4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one (PubChem CID 6428786) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one
PubChem CID6428786
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one
SMILESCC(=O)C/C=C1\C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3/b12-6+
InChIKeyQATWEJYZQLSRAL-WUXMJOGZSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one?
The IUPAC name of (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one (CID 6428786) is (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one.
What is the SMILES notation for (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one?
The canonical SMILES for (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one is CC(=O)C/C=C1\C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one?
The InChIKey is QATWEJYZQLSRAL-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7H,5,8H2,1-4H3/b12-6+.
What are the key properties of (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one?
(4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3,5,5-trimethyl-4-(3-oxobutylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 6428786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).