trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one

C9H16O2 — CID 101477994

IUPACtrans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
SMILESC[C@H]1CCC(=O)[C@H]1CCCO
InChIInChI=1S/C9H16O2/c1-7-4-5-9(11)8(7)3-2-6-10/h7-8,10H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyCMYXANHEULMTEX-YUMQZZPRSA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds3

About trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one

trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one (PubChem CID 101477994) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
PubChem CID101477994
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
SMILESC[C@H]1CCC(=O)[C@H]1CCCO
InChIInChI=1S/C9H16O2/c1-7-4-5-9(11)8(7)3-2-6-10/h7-8,10H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyCMYXANHEULMTEX-YUMQZZPRSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one (CID 101477994) is trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one is C[C@H]1CCC(=O)[C@H]1CCCO.
What is the InChIKey of trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one?
The InChIKey is CMYXANHEULMTEX-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-4-5-9(11)8(7)3-2-6-10/h7-8,10H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one?
trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-(3-hydroxypropyl)-3-methylcyclopentan-1-one is sourced from PubChem (CID 101477994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).