(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate

C13H20O2 — CID 19425319

IUPAC(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
SMILESCC(=O)OCC1=CC2C(CC1C)C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h6,8,11-12H,5,7H2,1-4H3
InChIKeyMQYGQFBKNUNSAF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds2

About (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate

(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate (PubChem CID 19425319) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate.

Molecular Properties

Compound Name(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
PubChem CID19425319
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
SMILESCC(=O)OCC1=CC2C(CC1C)C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h6,8,11-12H,5,7H2,1-4H3
InChIKeyMQYGQFBKNUNSAF-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
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

[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
CID 13439759
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
CID 40511718
[(1R,2S,5R,6R)-3-tricyclo[4.2.1.02,5]nona-3,7-dienyl]methyl acetate
CID 98554858
[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 162960069
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate
CID 101084791
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972
[(1R,3Z,5R,7S,9Z,11R,12R,13S,14S)-1,11-diacetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 134715231
[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
CID 91748887

Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate?
The IUPAC name of (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate (CID 19425319) is (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate.
What is the SMILES notation for (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate?
The canonical SMILES for (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate is CC(=O)OCC1=CC2C(CC1C)C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate?
The InChIKey is MQYGQFBKNUNSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h6,8,11-12H,5,7H2,1-4H3.
What are the key properties of (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate?
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate is sourced from PubChem (CID 19425319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).