2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one

C16H28O2 — CID 79417161

IUPAC2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(C2CCCCCC2O)C1
InChIInChI=1S/C16H28O2/c1-11(2)12-8-9-16(18)14(10-12)13-6-4-3-5-7-15(13)17/h11-15,17H,3-10H2,1-2H3
InChIKeySSOKAYPUIBIKPF-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.57
Rot. Bonds2

About 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one

2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 79417161) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID79417161
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(C2CCCCCC2O)C1
InChIInChI=1S/C16H28O2/c1-11(2)12-8-9-16(18)14(10-12)13-6-4-3-5-7-15(13)17/h11-15,17H,3-10H2,1-2H3
InChIKeySSOKAYPUIBIKPF-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one (CID 79417161) is 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(C2CCCCCC2O)C1.
What is the InChIKey of 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is SSOKAYPUIBIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-11(2)12-8-9-16(18)14(10-12)13-6-4-3-5-7-15(13)17/h11-15,17H,3-10H2,1-2H3.
What are the key properties of 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one?
2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 252.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycycloheptyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 79417161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).