3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate

C12H16O2 — CID 101030907

IUPAC3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCC(C)=CCOC(=O)[C@H]1[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C12H16O2/c1-8(2)6-7-14-12(13)11-9-4-3-5-10(9)11/h3-4,6,9-11H,5,7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyOUYUMMOVRPERLT-VWYCJHECSA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds3

About 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate

3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 101030907) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID101030907
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCC(C)=CCOC(=O)[C@H]1[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C12H16O2/c1-8(2)6-7-14-12(13)11-9-4-3-5-10(9)11/h3-4,6,9-11H,5,7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyOUYUMMOVRPERLT-VWYCJHECSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
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

(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
3-methylbut-2-enyl acetate
CID 87304509
2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141267405
3-methylbut-2-enyl 2-bromo-2-methylpropanoate
CID 44514814
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
ethyl 2-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
CID 535255
[(E)-4-(6-methylcyclohex-3-ene-1-carbonyl)oxybut-2-enyl] 6-methylcyclohex-3-ene-1-carboxylate
CID 6067572
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
(3Z)-8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,9-diene-7-carboxylic acid
CID 68953086
prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 24767237

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 101030907) is 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate is CC(C)=CCOC(=O)[C@H]1[C@@H]2C=CC[C@@H]21.
What is the InChIKey of 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is OUYUMMOVRPERLT-VWYCJHECSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(2)6-7-14-12(13)11-9-4-3-5-10(9)11/h3-4,6,9-11H,5,7H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate?
3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 192.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (1R,5S,6R)-bicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 101030907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).