methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate

C14H20O3 — CID 11160714

IUPACmethyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
SMILESC=C[C@H]1CC[C@H](C=C)C1(C)C(=O)CC(=O)OC
InChIInChI=1S/C14H20O3/c1-5-10-7-8-11(6-2)14(10,3)12(15)9-13(16)17-4/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11-/m0/s1
InChIKeyRWKXVLCIUAOQDC-QWRGUYRKSA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate

methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate (PubChem CID 11160714) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
PubChem CID11160714
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
SMILESC=C[C@H]1CC[C@H](C=C)C1(C)C(=O)CC(=O)OC
InChIInChI=1S/C14H20O3/c1-5-10-7-8-11(6-2)14(10,3)12(15)9-13(16)17-4/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11-/m0/s1
InChIKeyRWKXVLCIUAOQDC-QWRGUYRKSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate with MolForge

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Related Compounds

Methyl 7,7-dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 44396038
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 14037079
Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
CID 15689885
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate (CID 11160714) is methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate is C=C[C@H]1CC[C@H](C=C)C1(C)C(=O)CC(=O)OC.
What is the InChIKey of methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate?
The InChIKey is RWKXVLCIUAOQDC-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-10-7-8-11(6-2)14(10,3)12(15)9-13(16)17-4/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11-/m0/s1.
What are the key properties of methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate?
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate is sourced from PubChem (CID 11160714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).