methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate

C14H20O4 — CID 5375263

IUPACmethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OC)C(/C=C/C(=O)OC)C1(C)C
InChIInChI=1S/C14H20O4/c1-9-8-10(13(16)18-5)11(14(9,2)3)6-7-12(15)17-4/h6-7,10-11H,1,8H2,2-5H3/b7-6+
InChIKeyXQFDOEMZEADBOW-VOTSOKGWSA-N
MW252.31 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate

methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate (PubChem CID 5375263) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate
PubChem CID5375263
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OC)C(/C=C/C(=O)OC)C1(C)C
InChIInChI=1S/C14H20O4/c1-9-8-10(13(16)18-5)11(14(9,2)3)6-7-12(15)17-4/h6-7,10-11H,1,8H2,2-5H3/b7-6+
InChIKeyXQFDOEMZEADBOW-VOTSOKGWSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 6429099
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CID 5478970
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
Dimethyl 7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 85394113
methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
CID 162868445
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 163055192
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
1-Cyclohexene-1,4-dicarboxylic acid, 4-ethenyl-, dimethyl ester
CID 6610205

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate (CID 5375263) is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate is C=C1CC(C(=O)OC)C(/C=C/C(=O)OC)C1(C)C.
What is the InChIKey of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is XQFDOEMZEADBOW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-8-10(13(16)18-5)11(14(9,2)3)6-7-12(15)17-4/h6-7,10-11H,1,8H2,2-5H3/b7-6+.
What are the key properties of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate?
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,3-dimethyl-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 5375263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).