methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate

C13H16O5 — CID 138700642

IUPACmethyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(=O)OC1CC1=CCC(C)C=C1
InChIInChI=1S/C13H16O5/c1-8-3-5-9(6-4-8)7-10-11(12(14)16-2)18-13(15)17-10/h3,5-6,8,10-11H,4,7H2,1-2H3
InChIKeyFMJDEBGYAHXBLP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.98
Rot. Bonds3

About methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate

methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 138700642) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID138700642
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1OC(=O)OC1CC1=CCC(C)C=C1
InChIInChI=1S/C13H16O5/c1-8-3-5-9(6-4-8)7-10-11(12(14)16-2)18-13(15)17-10/h3,5-6,8,10-11H,4,7H2,1-2H3
InChIKeyFMJDEBGYAHXBLP-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate (CID 138700642) is methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate is COC(=O)C1OC(=O)OC1CC1=CCC(C)C=C1.
What is the InChIKey of methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is FMJDEBGYAHXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-3-5-9(6-4-8)7-10-11(12(14)16-2)18-13(15)17-10/h3,5-6,8,10-11H,4,7H2,1-2H3.
What are the key properties of methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate?
methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 138700642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).