1-(4-hydroxycyclohexyl)butan-1-one

C10H18O2 — CID 116920125

IUPAC1-(4-hydroxycyclohexyl)butan-1-one
SMILESCCCC(=O)C1CCC(O)CC1
InChIInChI=1S/C10H18O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h8-9,11H,2-7H2,1H3
InChIKeyJDHGBKYECLHKDU-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.91
Rot. Bonds3

About 1-(4-hydroxycyclohexyl)butan-1-one

1-(4-hydroxycyclohexyl)butan-1-one (PubChem CID 116920125) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)butan-1-one.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)butan-1-one
PubChem CID116920125
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-(4-hydroxycyclohexyl)butan-1-one
SMILESCCCC(=O)C1CCC(O)CC1
InChIInChI=1S/C10H18O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h8-9,11H,2-7H2,1H3
InChIKeyJDHGBKYECLHKDU-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)butan-1-one?
The IUPAC name of 1-(4-hydroxycyclohexyl)butan-1-one (CID 116920125) is 1-(4-hydroxycyclohexyl)butan-1-one.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)butan-1-one?
The canonical SMILES for 1-(4-hydroxycyclohexyl)butan-1-one is CCCC(=O)C1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)butan-1-one?
The InChIKey is JDHGBKYECLHKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(4-hydroxycyclohexyl)butan-1-one?
1-(4-hydroxycyclohexyl)butan-1-one has a molecular weight of 170.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)butan-1-one is sourced from PubChem (CID 116920125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).