methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate

C14H14O4 — CID 162411738

IUPACmethyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C(C2=CCCC(=O)O2)C1
InChIInChI=1S/C14H14O4/c1-17-14(16)11-6-3-2-5-10(9-11)12-7-4-8-13(15)18-12/h2-3,5-7H,4,8-9H2,1H3
InChIKeyCVPFLQUOBWPGSV-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.19
Rot. Bonds2

About methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 162411738) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID162411738
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C(C2=CCCC(=O)O2)C1
InChIInChI=1S/C14H14O4/c1-17-14(16)11-6-3-2-5-10(9-11)12-7-4-8-13(15)18-12/h2-3,5-7H,4,8-9H2,1H3
InChIKeyCVPFLQUOBWPGSV-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate with MolForge

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Nocapyrone I
CID 71604595
3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 54686330
methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate
CID 25187963
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
CID 91933889
5-(E)-But-2-enylidene-3-propyl-5H-furan-2-one
CID 10035170
6-But-2-en-2-yl-3-propylpyran-2-one
CID 78129752
Xylaripyone E
CID 170989623
Qpeluvabrvnwos-uhfffaoysa-
CID 13642355
Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
Propylpyranone
CID 19860913

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate (CID 162411738) is methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=CC=C(C2=CCCC(=O)O2)C1.
What is the InChIKey of methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is CVPFLQUOBWPGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-14(16)11-6-3-2-5-10(9-11)12-7-4-8-13(15)18-12/h2-3,5-7H,4,8-9H2,1H3.
What are the key properties of methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 162411738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).