acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

C14H22O3 — CID 174696157

IUPACacetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
SMILESCC(=O)OC(C)=O.CC1=CC2C(CC1)C2(C)C
InChIInChI=1S/C10H16.C4H6O3/c1-7-4-5-8-9(6-7)10(8,2)3;1-3(5)7-4(2)6/h6,8-9H,4-5H2,1-3H3;1-2H3
InChIKeySUWWQOZKCWXXME-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.09
Rot. Bonds

About acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene (PubChem CID 174696157) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Nameacetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
PubChem CID174696157
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameacetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
SMILESCC(=O)OC(C)=O.CC1=CC2C(CC1)C2(C)C
InChIInChI=1S/C10H16.C4H6O3/c1-7-4-5-8-9(6-7)10(8,2)3;1-3(5)7-4(2)6/h6,8-9H,4-5H2,1-3H3;1-2H3
InChIKeySUWWQOZKCWXXME-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
[(1R,2E,4S,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] (E)-2-methylbut-2-enoate
CID 162999924
(1S,6R,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-6-ol
CID 162866573
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
3,7,11,11-tetramethylbicyclo[8.1.0]undec-2-ene
CID 162801028
[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
(3Z,10Z)-1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 121463173
1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 163033582
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
acetyl acetate;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-ol;2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 158653710

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene?
The IUPAC name of acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene (CID 174696157) is acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene?
The canonical SMILES for acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene is CC(=O)OC(C)=O.CC1=CC2C(CC1)C2(C)C.
What is the InChIKey of acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene?
The InChIKey is SUWWQOZKCWXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C4H6O3/c1-7-4-5-8-9(6-7)10(8,2)3;1-3(5)7-4(2)6/h6,8-9H,4-5H2,1-3H3;1-2H3.
What are the key properties of acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene?
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene has a molecular weight of 238.33 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 174696157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).