3-oxabicyclo[5.3.1]undec-7-en-2-one

C10H14O2 — CID 12585706

IUPAC3-oxabicyclo[5.3.1]undec-7-en-2-one
SMILESO=C1OCCCC2=CCCC1C2
InChIInChI=1S/C10H14O2/c11-10-9-5-1-3-8(7-9)4-2-6-12-10/h3,9H,1-2,4-7H2
InChIKeyHMAIEURQCKSZSF-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.05
Rot. Bonds

About 3-oxabicyclo[5.3.1]undec-7-en-2-one

3-oxabicyclo[5.3.1]undec-7-en-2-one (PubChem CID 12585706) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-oxabicyclo[5.3.1]undec-7-en-2-one.

Molecular Properties

Compound Name3-oxabicyclo[5.3.1]undec-7-en-2-one
PubChem CID12585706
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-oxabicyclo[5.3.1]undec-7-en-2-one
SMILESO=C1OCCCC2=CCCC1C2
InChIInChI=1S/C10H14O2/c11-10-9-5-1-3-8(7-9)4-2-6-12-10/h3,9H,1-2,4-7H2
InChIKeyHMAIEURQCKSZSF-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177
Citronellyl stearate
CID 91697654
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
2-Cyclohexene-1-acetic acid, ethyl ester
CID 10374822
Ethyl 2-(1-cyclohexenyl)butanoate
CID 294553
3,7-Dimethyloct-6-en-1-yl nonanoate
CID 85982595
ethyl (2S,3S)-2-ethyl-3-[(E)-prop-1-enyl]heptanoate
CID 24881638

Frequently Asked Questions

What is the IUPAC name of 3-oxabicyclo[5.3.1]undec-7-en-2-one?
The IUPAC name of 3-oxabicyclo[5.3.1]undec-7-en-2-one (CID 12585706) is 3-oxabicyclo[5.3.1]undec-7-en-2-one.
What is the SMILES notation for 3-oxabicyclo[5.3.1]undec-7-en-2-one?
The canonical SMILES for 3-oxabicyclo[5.3.1]undec-7-en-2-one is O=C1OCCCC2=CCCC1C2.
What is the InChIKey of 3-oxabicyclo[5.3.1]undec-7-en-2-one?
The InChIKey is HMAIEURQCKSZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-10-9-5-1-3-8(7-9)4-2-6-12-10/h3,9H,1-2,4-7H2.
What are the key properties of 3-oxabicyclo[5.3.1]undec-7-en-2-one?
3-oxabicyclo[5.3.1]undec-7-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxabicyclo[5.3.1]undec-7-en-2-one is sourced from PubChem (CID 12585706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).