3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one

C12H20O — CID 12570579

IUPAC3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1(C)CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O/c1-9(2)12(5)7-10(13)6-11(3,4)8-12/h1,6-8H2,2-5H3
InChIKeyXPVIDGNWERJJLH-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds1

About 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one

3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 12570579) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID12570579
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1(C)CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H20O/c1-9(2)12(5)7-10(13)6-11(3,4)8-12/h1,6-8H2,2-5H3
InChIKeyXPVIDGNWERJJLH-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 12570579) is 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1(C)CC(=O)CC(C)(C)C1.
What is the InChIKey of 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is XPVIDGNWERJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)12(5)7-10(13)6-11(3,4)8-12/h1,6-8H2,2-5H3.
What are the key properties of 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one?
3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 12570579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).