2-acetyl-2-prop-2-ynylcyclohexan-1-one

C11H14O2 — CID 10419747

IUPAC2-acetyl-2-prop-2-ynylcyclohexan-1-one
SMILESC#CCC1(C(C)=O)CCCCC1=O
InChIInChI=1S/C11H14O2/c1-3-7-11(9(2)12)8-5-4-6-10(11)13/h1H,4-8H2,2H3
InChIKeyRQKZOMGMRPGQJW-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds2

About 2-acetyl-2-prop-2-ynylcyclohexan-1-one

2-acetyl-2-prop-2-ynylcyclohexan-1-one (PubChem CID 10419747) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-acetyl-2-prop-2-ynylcyclohexan-1-one.

Molecular Properties

Compound Name2-acetyl-2-prop-2-ynylcyclohexan-1-one
PubChem CID10419747
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-acetyl-2-prop-2-ynylcyclohexan-1-one
SMILESC#CCC1(C(C)=O)CCCCC1=O
InChIInChI=1S/C11H14O2/c1-3-7-11(9(2)12)8-5-4-6-10(11)13/h1H,4-8H2,2H3
InChIKeyRQKZOMGMRPGQJW-UHFFFAOYSA-N
XLogP1.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-prop-2-ynylcyclohexan-1-one?
The IUPAC name of 2-acetyl-2-prop-2-ynylcyclohexan-1-one (CID 10419747) is 2-acetyl-2-prop-2-ynylcyclohexan-1-one.
What is the SMILES notation for 2-acetyl-2-prop-2-ynylcyclohexan-1-one?
The canonical SMILES for 2-acetyl-2-prop-2-ynylcyclohexan-1-one is C#CCC1(C(C)=O)CCCCC1=O.
What is the InChIKey of 2-acetyl-2-prop-2-ynylcyclohexan-1-one?
The InChIKey is RQKZOMGMRPGQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-7-11(9(2)12)8-5-4-6-10(11)13/h1H,4-8H2,2H3.
What are the key properties of 2-acetyl-2-prop-2-ynylcyclohexan-1-one?
2-acetyl-2-prop-2-ynylcyclohexan-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-prop-2-ynylcyclohexan-1-one is sourced from PubChem (CID 10419747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).