ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate

C18H24O4 — CID 139968515

IUPACethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate
SMILESCCOC(=O)C1=CCCC2(C)C1=CC/C2=C(\C)C(=O)OCC
InChIInChI=1S/C18H24O4/c1-5-21-16(19)12(3)14-9-10-15-13(17(20)22-6-2)8-7-11-18(14,15)4/h8,10H,5-7,9,11H2,1-4H3/b14-12-
InChIKeyMXYOVARHGUSGSW-OWBHPGMISA-N
MW304.39 g/mol
LogP3.49
Rot. Bonds4

About ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate

ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate (PubChem CID 139968515) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate
PubChem CID139968515
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nameethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate
SMILESCCOC(=O)C1=CCCC2(C)C1=CC/C2=C(\C)C(=O)OCC
InChIInChI=1S/C18H24O4/c1-5-21-16(19)12(3)14-9-10-15-13(17(20)22-6-2)8-7-11-18(14,15)4/h8,10H,5-7,9,11H2,1-4H3/b14-12-
InChIKeyMXYOVARHGUSGSW-OWBHPGMISA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate with MolForge

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Related Compounds

Tetrahydromethylphthalic anhydride
CID 3033842
1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
Meruliolactone
CID 15663244
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
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
1-Cyclohexene-1,4-dicarboxylic acid, 4-ethenyl-, dimethyl ester
CID 6610205
5,5-Dimethyl-3-(3,3,5,5-tetramethylcyclohexen-1-yl)furan-2-one
CID 10562532
4,6-Ditert-butylpentalene-1,2-dicarboxylic acid dimethyl ester
CID 71438734
Cyclohexene-1,4-dicarboxylic acid dibutyl ester
CID 67041183
4-O-butyl 1-O-methyl 4-(fluoromethyl)cyclohexene-1,4-dicarboxylate
CID 118218381
Methyl 7-methylspiro[4.5]deca-6,8-diene-6-carboxylate
CID 68723174

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate?
The IUPAC name of ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate (CID 139968515) is ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate.
What is the SMILES notation for ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate?
The canonical SMILES for ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate is CCOC(=O)C1=CCCC2(C)C1=CC/C2=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate?
The InChIKey is MXYOVARHGUSGSW-OWBHPGMISA-N. The full InChI is InChI=1S/C18H24O4/c1-5-21-16(19)12(3)14-9-10-15-13(17(20)22-6-2)8-7-11-18(14,15)4/h8,10H,5-7,9,11H2,1-4H3/b14-12-.
What are the key properties of ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate?
ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-1-(1-ethoxy-1-oxopropan-2-ylidene)-7a-methyl-6,7-dihydro-2H-indene-4-carboxylate is sourced from PubChem (CID 139968515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).