dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate

C16H22O4 — CID 102215612

IUPACdimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate
SMILESC/C=C\[C@@]1(C)[C@H]2C(=C(C)C)C(C(=O)OC)(C(=O)OC)[C@H]21
InChIInChI=1S/C16H22O4/c1-7-8-15(4)11-10(9(2)3)16(12(11)15,13(17)19-5)14(18)20-6/h7-8,11-12H,1-6H3/b8-7-/t11-,12+,15-/m0/s1
InChIKeyNONVWLVTYTUQCV-CKCBPATOSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds3

About dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate

dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate (PubChem CID 102215612) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate
PubChem CID102215612
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate
SMILESC/C=C\[C@@]1(C)[C@H]2C(=C(C)C)C(C(=O)OC)(C(=O)OC)[C@H]21
InChIInChI=1S/C16H22O4/c1-7-8-15(4)11-10(9(2)3)16(12(11)15,13(17)19-5)14(18)20-6/h7-8,11-12H,1-6H3/b8-7-/t11-,12+,15-/m0/s1
InChIKeyNONVWLVTYTUQCV-CKCBPATOSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1R,4S,5R)-5-methyl-3-propan-2-ylidene-5-[(E)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate
CID 102215611
methyl 2,2-dimethyl-1-prop-1-enylcyclopropane-1-carboxylate
CID 141020138
methyl 3-[(E)-prop-1-enyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 163374181
methyl 1-amino-3-hydroxy-4,4-dimethylcyclohexane-1-carboxylate
CID 165497125
cis-methyl (1S,3R)-1-amino-2,2,3-trimethylcyclopropane-1-carboxylate
CID 45082211
methyl (1R,3S,3aR,6aR)-1-(4-chlorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901688
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
methyl 1-cyclopentyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842886
methyl 1,3-diaminocyclohepta-2,4,6-triene-1-carboxylate
CID 163780904
methyl 2-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
CID 70588609
methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate
CID 102508654
dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 122381620

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate (CID 102215612) is dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate is C/C=C\[C@@]1(C)[C@H]2C(=C(C)C)C(C(=O)OC)(C(=O)OC)[C@H]21.
What is the InChIKey of dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate?
The InChIKey is NONVWLVTYTUQCV-CKCBPATOSA-N. The full InChI is InChI=1S/C16H22O4/c1-7-8-15(4)11-10(9(2)3)16(12(11)15,13(17)19-5)14(18)20-6/h7-8,11-12H,1-6H3/b8-7-/t11-,12+,15-/m0/s1.
What are the key properties of dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate?
dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,5S)-5-methyl-3-propan-2-ylidene-5-[(Z)-prop-1-enyl]bicyclo[2.1.0]pentane-2,2-dicarboxylate is sourced from PubChem (CID 102215612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).