bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one

C15H26O3 — CID 19899303

IUPACbis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(C)=O.CC(C)=O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C3H6O/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(2)4/h4H,5-6H2,1-3H3;2*1-2H3
InChIKeyAFYANVJTLOMTBN-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.51
Rot. Bonds

About bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one

bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 19899303) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID19899303
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namebis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC(C)=O.CC(C)=O.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.2C3H6O/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(2)4/h4H,5-6H2,1-3H3;2*1-2H3
InChIKeyAFYANVJTLOMTBN-UHFFFAOYSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
CID 175352787
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 158284461
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one (CID 19899303) is bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one is CC(C)=O.CC(C)=O.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is AFYANVJTLOMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.2C3H6O/c1-7-4-8(10)6-9(2,3)5-7;2*1-3(2)4/h4H,5-6H2,1-3H3;2*1-2H3.
What are the key properties of bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one?
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 254.37 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 19899303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).