2-[2-(hydroxymethyl)butyl]cyclopentan-1-one

C10H18O2 — CID 174460442

IUPAC2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
SMILESCCC(CO)CC1CCCC1=O
InChIInChI=1S/C10H18O2/c1-2-8(7-11)6-9-4-3-5-10(9)12/h8-9,11H,2-7H2,1H3
InChIKeyXFHHJIHVTYCHJC-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.76
Rot. Bonds4

About 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one

2-[2-(hydroxymethyl)butyl]cyclopentan-1-one (PubChem CID 174460442) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
PubChem CID174460442
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
SMILESCCC(CO)CC1CCCC1=O
InChIInChI=1S/C10H18O2/c1-2-8(7-11)6-9-4-3-5-10(9)12/h8-9,11H,2-7H2,1H3
InChIKeyXFHHJIHVTYCHJC-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one (CID 174460442) is 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one is CCC(CO)CC1CCCC1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one?
The InChIKey is XFHHJIHVTYCHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-8(7-11)6-9-4-3-5-10(9)12/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one?
2-[2-(hydroxymethyl)butyl]cyclopentan-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)butyl]cyclopentan-1-one is sourced from PubChem (CID 174460442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).