methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate

C13H20O2 — CID 59065415

IUPACmethyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
SMILESC=CCC1(CC(=O)OC)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C13H20O2/c1-3-6-13(9-12(14)15-2)7-10-4-5-11(10)8-13/h3,10-11H,1,4-9H2,2H3/t10-,11+,13?
InChIKeyHSWNDMKFEQFPNF-QYJAPNMZSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds4

About methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate

methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate (PubChem CID 59065415) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
PubChem CID59065415
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate
SMILESC=CCC1(CC(=O)OC)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C13H20O2/c1-3-6-13(9-12(14)15-2)7-10-4-5-11(10)8-13/h3,10-11H,1,4-9H2,2H3/t10-,11+,13?
InChIKeyHSWNDMKFEQFPNF-QYJAPNMZSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
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

methyl 2-(1-prop-2-enylcyclohexyl)acetate
CID 67656256
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
methyl 2-[1-(cyclobutylsulfonylmethyl)cyclopropyl]acetate
CID 107776814
methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
CID 10467590
methyl 2-(1-bicyclo[2.1.0]pentanyl)acetate
CID 171036863
methyl 3-(3-prop-2-enylpiperidin-3-yl)propanoate
CID 123836616
methyl 2-[(1R,5R,6R)-6-methyl-6-bicyclo[3.2.0]heptanyl]acetate
CID 67558569
methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
CID 66098304
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 2-[6-(2-methoxy-2-oxoethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]acetate
CID 71193848
methyl 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetate
CID 69305217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate (CID 59065415) is methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate is C=CCC1(CC(=O)OC)C[C@H]2CC[C@H]2C1.
What is the InChIKey of methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate?
The InChIKey is HSWNDMKFEQFPNF-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-6-13(9-12(14)15-2)7-10-4-5-11(10)8-13/h3,10-11H,1,4-9H2,2H3/t10-,11+,13?.
What are the key properties of methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate?
methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,5R)-3-prop-2-enyl-3-bicyclo[3.2.0]heptanyl]acetate is sourced from PubChem (CID 59065415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).