methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate

C15H18O5 — CID 162411588

IUPACmethyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)CCCC(=O)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C15H18O5/c1-19-14(17)9-5-8-13(16)11-6-3-4-7-12(10-11)15(18)20-2/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyRDFPNXDXZWXZBS-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.88
Rot. Bonds6

About methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 162411588) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID162411588
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)CCCC(=O)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C15H18O5/c1-19-14(17)9-5-8-13(16)11-6-3-4-7-12(10-11)15(18)20-2/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyRDFPNXDXZWXZBS-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate with MolForge

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Related Compounds

ethyl (2E)-2-[(E)-but-2-enylidene]octanoate
CID 11218371
Bgpkpjbheoiqgi-uhfffaoysa-
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Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
Methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate
CID 54685703
Ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate
CID 15642722
Methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
dimethyl (Z)-2-hexylbut-2-enedioate
CID 12727742
Methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate
CID 14172289
Methyl 5-oxocycloheptene-1-carboxylate
CID 46187211
(5S)-5-Methyl-3-(3-oxooctyl)furan-2(5H)-one
CID 71353666
7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate
CID 71528001
Ethyl 5-oxocycloheptene-1-carboxylate
CID 85881647

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate (CID 162411588) is methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate is COC(=O)CCCC(=O)C1=CC=CC=C(C(=O)OC)C1.
What is the InChIKey of methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is RDFPNXDXZWXZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-19-14(17)9-5-8-13(16)11-6-3-4-7-12(10-11)15(18)20-2/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 162411588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).