1-(1-hydroxycyclohexyl)butan-1-one

C10H18O2 — CID 13115545

IUPAC1-(1-hydroxycyclohexyl)butan-1-one
SMILESCCCC(=O)C1(O)CCCCC1
InChIInChI=1S/C10H18O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h12H,2-8H2,1H3
InChIKeyAPZFRSGBKNWVGP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.05
Rot. Bonds3

About 1-(1-hydroxycyclohexyl)butan-1-one

1-(1-hydroxycyclohexyl)butan-1-one (PubChem CID 13115545) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-(1-hydroxycyclohexyl)butan-1-one
PubChem CID13115545
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-(1-hydroxycyclohexyl)butan-1-one
SMILESCCCC(=O)C1(O)CCCCC1
InChIInChI=1S/C10H18O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h12H,2-8H2,1H3
InChIKeyAPZFRSGBKNWVGP-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexyl)butan-1-one?
The IUPAC name of 1-(1-hydroxycyclohexyl)butan-1-one (CID 13115545) is 1-(1-hydroxycyclohexyl)butan-1-one.
What is the SMILES notation for 1-(1-hydroxycyclohexyl)butan-1-one?
The canonical SMILES for 1-(1-hydroxycyclohexyl)butan-1-one is CCCC(=O)C1(O)CCCCC1.
What is the InChIKey of 1-(1-hydroxycyclohexyl)butan-1-one?
The InChIKey is APZFRSGBKNWVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h12H,2-8H2,1H3.
What are the key properties of 1-(1-hydroxycyclohexyl)butan-1-one?
1-(1-hydroxycyclohexyl)butan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexyl)butan-1-one is sourced from PubChem (CID 13115545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).