5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

C10H16O3 — CID 73120805

IUPAC5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(C(C)(O)CO)CC1=O
InChIInChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3
InChIKeyAOKPDATZUBLDMG-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.66
Rot. Bonds2

About 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 73120805) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID73120805
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCC1=CCC(C(C)(O)CO)CC1=O
InChIInChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3
InChIKeyAOKPDATZUBLDMG-UHFFFAOYSA-N
XLogP0.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 73120805) is 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is CC1=CCC(C(C)(O)CO)CC1=O.
What is the InChIKey of 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is AOKPDATZUBLDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3.
What are the key properties of 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one?
5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 184.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 73120805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).