(2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one

C9H16O2 — CID 46944540

IUPAC(2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one
SMILESCC1(C)CC(=O)[C@](C)(CO)C1
InChIInChI=1S/C9H16O2/c1-8(2)4-7(11)9(3,5-8)6-10/h10H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyGPTMMSVAWVFYKM-VIFPVBQESA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds1

About (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one

(2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one (PubChem CID 46944540) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one
PubChem CID46944540
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one
SMILESCC1(C)CC(=O)[C@](C)(CO)C1
InChIInChI=1S/C9H16O2/c1-8(2)4-7(11)9(3,5-8)6-10/h10H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyGPTMMSVAWVFYKM-VIFPVBQESA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one?
The IUPAC name of (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one (CID 46944540) is (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one?
The canonical SMILES for (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one is CC1(C)CC(=O)[C@](C)(CO)C1.
What is the InChIKey of (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one?
The InChIKey is GPTMMSVAWVFYKM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2)4-7(11)9(3,5-8)6-10/h10H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one?
(2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-2,4,4-trimethylcyclopentan-1-one is sourced from PubChem (CID 46944540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).