2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one

C12H22O2 — CID 79417135

IUPAC2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one
SMILESCC(C)(O)CCC1CCCCCC1=O
InChIInChI=1S/C12H22O2/c1-12(2,14)9-8-10-6-4-3-5-7-11(10)13/h10,14H,3-9H2,1-2H3
InChIKeyAEGRMOORQPWGMQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.69
Rot. Bonds3

About 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one

2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one (PubChem CID 79417135) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one
PubChem CID79417135
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one
SMILESCC(C)(O)CCC1CCCCCC1=O
InChIInChI=1S/C12H22O2/c1-12(2,14)9-8-10-6-4-3-5-7-11(10)13/h10,14H,3-9H2,1-2H3
InChIKeyAEGRMOORQPWGMQ-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one (CID 79417135) is 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one is CC(C)(O)CCC1CCCCCC1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one?
The InChIKey is AEGRMOORQPWGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,14)9-8-10-6-4-3-5-7-11(10)13/h10,14H,3-9H2,1-2H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one?
2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)cycloheptan-1-one is sourced from PubChem (CID 79417135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).