(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate

C12H18O2 — CID 69302775

IUPAC(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate
SMILESCCCC(=O)OC12CCC(C=C1C)C2
InChIInChI=1S/C12H18O2/c1-3-4-11(13)14-12-6-5-10(8-12)7-9(12)2/h7,10H,3-6,8H2,1-2H3
InChIKeyODGCYMCTLKMKGY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds3

About (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate

(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate (PubChem CID 69302775) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate.

Molecular Properties

Compound Name(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate
PubChem CID69302775
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate
SMILESCCCC(=O)OC12CCC(C=C1C)C2
InChIInChI=1S/C12H18O2/c1-3-4-11(13)14-12-6-5-10(8-12)7-9(12)2/h7,10H,3-6,8H2,1-2H3
InChIKeyODGCYMCTLKMKGY-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
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

[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
CID 11287016
Norbornenyl acetate
CID 23264545
p-Mentha-2,8-dien-1-yl acetate
CID 72784810
3,4,7-Trimethyl-8-methylidene-1-oxaspiro[4.4]non-3-en-2-one
CID 45098711
1-Bicyclo[2.2.1]hept-2-enyl 2-methylprop-2-enoate
CID 17841660
1-Bicyclo[2.2.1]hept-2-enyl 2-methyloctanoate
CID 22020020
(6-Methyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22138483
1-Bicyclo[2.2.1]hept-2-enyl 2-methylpropanoate
CID 22169149
2-(2-Bicyclo[2.2.1]hept-2-enyl)propan-2-yl 2-methylprop-2-enoate
CID 22278115
(2-Ethenyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22590286
Tert-butyl bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 54466647
(2-Ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 67732767

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate?
The IUPAC name of (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate (CID 69302775) is (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate.
What is the SMILES notation for (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate?
The canonical SMILES for (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate is CCCC(=O)OC12CCC(C=C1C)C2.
What is the InChIKey of (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate?
The InChIKey is ODGCYMCTLKMKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-11(13)14-12-6-5-10(8-12)7-9(12)2/h7,10H,3-6,8H2,1-2H3.
What are the key properties of (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate?
(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate has a molecular weight of 194.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate is sourced from PubChem (CID 69302775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).