methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate

C16H24O2 — CID 11086128

IUPACmethyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H](CC1)[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C16H24O2/c1-11(2)6-5-9-16(3)13-8-7-12(10-14(13)16)15(17)18-4/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,16+/m0/s1
InChIKeyBJHSPZAEGXRJGP-SQWLQELKSA-N
MW248.37 g/mol
LogP3.88
Rot. Bonds4

About methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate

methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 11086128) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID11086128
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2[C@H](CC1)[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C16H24O2/c1-11(2)6-5-9-16(3)13-8-7-12(10-14(13)16)15(17)18-4/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,16+/m0/s1
InChIKeyBJHSPZAEGXRJGP-SQWLQELKSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 11086128) is methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate is COC(=O)C1=C[C@@H]2[C@H](CC1)[C@@]2(C)CCC=C(C)C.
What is the InChIKey of methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is BJHSPZAEGXRJGP-SQWLQELKSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)6-5-9-16(3)13-8-7-12(10-14(13)16)15(17)18-4/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,16+/m0/s1.
What are the key properties of methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate?
methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,7R)-7-methyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 11086128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).