[(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate

C12H12O5 — CID 174553480

IUPAC[(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate
SMILESCC1(C(OC=O)c2ccccc2)COC(=O)O1
InChIInChI=1S/C12H12O5/c1-12(7-15-11(14)17-12)10(16-8-13)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyKNSNUSQLJFDJFF-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.83
Rot. Bonds4

About [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate

[(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate (PubChem CID 174553480) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate.

Molecular Properties

Compound Name[(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate
PubChem CID174553480
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name[(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate
SMILESCC1(C(OC=O)c2ccccc2)COC(=O)O1
InChIInChI=1S/C12H12O5/c1-12(7-15-11(14)17-12)10(16-8-13)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyKNSNUSQLJFDJFF-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate?
The IUPAC name of [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate (CID 174553480) is [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate.
What is the SMILES notation for [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate?
The canonical SMILES for [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate is CC1(C(OC=O)c2ccccc2)COC(=O)O1.
What is the InChIKey of [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate?
The InChIKey is KNSNUSQLJFDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-12(7-15-11(14)17-12)10(16-8-13)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate?
[(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate has a molecular weight of 236.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-2-oxo-1,3-dioxolan-4-yl)-phenylmethyl] formate is sourced from PubChem (CID 174553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).