[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate

C13H16O6 — CID 174976260

IUPAC[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate
SMILESCOc1cc(OC=O)ccc1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H16O6/c1-13(2,3)19-12(15)18-10-6-5-9(17-8-14)7-11(10)16-4/h5-8H,1-4H3
InChIKeyPEJKRELGMMIKTI-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.54
Rot. Bonds4

About [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate

[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate (PubChem CID 174976260) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate.

Molecular Properties

Compound Name[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate
PubChem CID174976260
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate
SMILESCOc1cc(OC=O)ccc1OC(=O)OC(C)(C)C
InChIInChI=1S/C13H16O6/c1-13(2,3)19-12(15)18-10-6-5-9(17-8-14)7-11(10)16-4/h5-8H,1-4H3
InChIKeyPEJKRELGMMIKTI-UHFFFAOYSA-N
XLogP2.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dimethoxyphenyl) formate
CID 11137749
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
CID 23159349
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
tert-butyl [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] carbonate
CID 45109190
tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate
CID 144650499
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
(4-ethoxy-2-methoxyphenyl) formate
CID 54118275
(4-methoxy-3-methylphenyl) 4-formyloxybenzoate
CID 145128085
(3,4-dimethoxyphenyl) acetate
CID 593001
tert-butyl [4-[(E)-2-cyano-3-(2-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] carbonate
CID 9337111

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate?
The IUPAC name of [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate (CID 174976260) is [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate.
What is the SMILES notation for [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate?
The canonical SMILES for [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate is COc1cc(OC=O)ccc1OC(=O)OC(C)(C)C.
What is the InChIKey of [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate?
The InChIKey is PEJKRELGMMIKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-13(2,3)19-12(15)18-10-6-5-9(17-8-14)7-11(10)16-4/h5-8H,1-4H3.
What are the key properties of [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate?
[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate has a molecular weight of 268.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate is sourced from PubChem (CID 174976260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).