7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one

C9H12O2 — CID 130037609

IUPAC7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(CC1=O)C2CO
InChIInChI=1S/C9H12O2/c1-9-3-2-6(4-8(9)11)7(9)5-10/h2-3,6-7,10H,4-5H2,1H3
InChIKeyHMQAESDORJZTCV-UHFFFAOYSA-N
MW152.19 g/mol
LogP0.76
Rot. Bonds1

About 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one

7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one (PubChem CID 130037609) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
PubChem CID130037609
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
SMILESCC12C=CC(CC1=O)C2CO
InChIInChI=1S/C9H12O2/c1-9-3-2-6(4-8(9)11)7(9)5-10/h2-3,6-7,10H,4-5H2,1H3
InChIKeyHMQAESDORJZTCV-UHFFFAOYSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one
CID 14379642
6-(hydroxymethyl)-5-methylbicyclo[3.1.0]hexan-2-one
CID 573500
(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130884529
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 139587067
[(1R,3R)-2,2,3-trimethylcyclopropyl]methanol
CID 14202706
trans-(4R,5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-one
CID 14587390
2-(hydroxymethyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 130126601
(2,6,6-trimethyl-5-methylidenecyclohex-3-en-1-yl)methanol
CID 123478528
(2R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-2H-furan-5-one
CID 10998371
(1R,2S,5R,8S,11S)-5-(hydroxymethyl)-12,12-dimethyl-6-oxatetracyclo[6.5.0.01,5.02,11]tridecane-4,7-dione
CID 162852647
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one (CID 130037609) is 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one is CC12C=CC(CC1=O)C2CO.
What is the InChIKey of 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is HMQAESDORJZTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9-3-2-6(4-8(9)11)7(9)5-10/h2-3,6-7,10H,4-5H2,1H3.
What are the key properties of 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one?
7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 152.19 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 130037609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).