3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one

C14H20O3 — CID 103343809

IUPAC3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one
SMILESCC(=O)C1(CC2CC3CCC2C3)CCOC1=O
InChIInChI=1S/C14H20O3/c1-9(15)14(4-5-17-13(14)16)8-12-7-10-2-3-11(12)6-10/h10-12H,2-8H2,1H3
InChIKeyQBDGRVRKMCQRAI-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.34
Rot. Bonds3

About 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one

3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one (PubChem CID 103343809) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one
PubChem CID103343809
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one
SMILESCC(=O)C1(CC2CC3CCC2C3)CCOC1=O
InChIInChI=1S/C14H20O3/c1-9(15)14(4-5-17-13(14)16)8-12-7-10-2-3-11(12)6-10/h10-12H,2-8H2,1H3
InChIKeyQBDGRVRKMCQRAI-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
CID 103343584
3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one
CID 73049861
3-(2-bicyclo[2.2.1]heptanylmethyl)oxolane-3-carboxylic acid
CID 79557907
3-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylcyclopentan-1-one
CID 116538621
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
3-(2-bicyclo[2.2.1]heptanylmethyl)azetidine-3-carboxylic acid
CID 130806394
1-(2-bicyclo[2.2.1]heptanylmethyl)-3,4-dimethylcyclohexan-1-ol
CID 79559177
3-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylcyclopentan-1-ol
CID 116540023
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylcyclopentyl)ethanone
CID 115784897
[1-(2-bicyclo[2.2.1]heptanylmethyl)cyclopentyl]methanamine
CID 79563420
[4-(2-bicyclo[2.2.1]heptanylmethyl)-2,3-dihydrochromen-4-yl]methanamine
CID 79558252
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one?
The IUPAC name of 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one (CID 103343809) is 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one is CC(=O)C1(CC2CC3CCC2C3)CCOC1=O.
What is the InChIKey of 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one?
The InChIKey is QBDGRVRKMCQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)14(4-5-17-13(14)16)8-12-7-10-2-3-11(12)6-10/h10-12H,2-8H2,1H3.
What are the key properties of 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one?
3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one is sourced from PubChem (CID 103343809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).