benzyl 6-methyl-2-oxopyran-3-carboxylate

C14H12O4 — CID 53355201

IUPACbenzyl 6-methyl-2-oxopyran-3-carboxylate
SMILESCc1ccc(C(=O)OCc2ccccc2)c(=O)o1
InChIInChI=1S/C14H12O4/c1-10-7-8-12(14(16)18-10)13(15)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyQYPBMRPVDOTLQN-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.31
Rot. Bonds3

About benzyl 6-methyl-2-oxopyran-3-carboxylate

benzyl 6-methyl-2-oxopyran-3-carboxylate (PubChem CID 53355201) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is benzyl 6-methyl-2-oxopyran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-2-oxopyran-3-carboxylate
PubChem CID53355201
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namebenzyl 6-methyl-2-oxopyran-3-carboxylate
SMILESCc1ccc(C(=O)OCc2ccccc2)c(=O)o1
InChIInChI=1S/C14H12O4/c1-10-7-8-12(14(16)18-10)13(15)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyQYPBMRPVDOTLQN-UHFFFAOYSA-N
XLogP2.31
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
3-benzoyl-6-methylpyran-2-one
CID 86099445
benzyl 4-bromo-2-methylbenzoate
CID 22568915
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl benzoate
CID 2345
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-2-oxopyran-3-carboxylate?
The IUPAC name of benzyl 6-methyl-2-oxopyran-3-carboxylate (CID 53355201) is benzyl 6-methyl-2-oxopyran-3-carboxylate.
What is the SMILES notation for benzyl 6-methyl-2-oxopyran-3-carboxylate?
The canonical SMILES for benzyl 6-methyl-2-oxopyran-3-carboxylate is Cc1ccc(C(=O)OCc2ccccc2)c(=O)o1.
What is the InChIKey of benzyl 6-methyl-2-oxopyran-3-carboxylate?
The InChIKey is QYPBMRPVDOTLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-10-7-8-12(14(16)18-10)13(15)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of benzyl 6-methyl-2-oxopyran-3-carboxylate?
benzyl 6-methyl-2-oxopyran-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-2-oxopyran-3-carboxylate is sourced from PubChem (CID 53355201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).