3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one

C10H16O2 — CID 535281

IUPAC3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1CCC(CO)=CC1=O
InChIInChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5,7,9,11H,3-4,6H2,1-2H3
InChIKeyKBMLZJYXIJEWHK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds2

About 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one

3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one (PubChem CID 535281) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one
PubChem CID535281
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one
SMILESCC(C)C1CCC(CO)=CC1=O
InChIInChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5,7,9,11H,3-4,6H2,1-2H3
InChIKeyKBMLZJYXIJEWHK-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one (CID 535281) is 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one is CC(C)C1CCC(CO)=CC1=O.
What is the InChIKey of 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is KBMLZJYXIJEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5,7,9,11H,3-4,6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one?
3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 535281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).