methyl (4-octylphenyl) carbonate

C16H24O3 — CID 118690298

IUPACmethyl (4-octylphenyl) carbonate
SMILESCCCCCCCCc1ccc(OC(=O)OC)cc1
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-16(17)18-2/h10-13H,3-9H2,1-2H3
InChIKeyPKBIXCFHDULFCY-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.73
Rot. Bonds8

About methyl (4-octylphenyl) carbonate

methyl (4-octylphenyl) carbonate (PubChem CID 118690298) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (4-octylphenyl) carbonate.

Molecular Properties

Compound Namemethyl (4-octylphenyl) carbonate
PubChem CID118690298
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (4-octylphenyl) carbonate
SMILESCCCCCCCCc1ccc(OC(=O)OC)cc1
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-16(17)18-2/h10-13H,3-9H2,1-2H3
InChIKeyPKBIXCFHDULFCY-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4-octylphenyl) carbonate 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

(4-decylphenyl) methyl carbonate
CID 118690238
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-decylphenyl) acetate
CID 57064765
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
2-(4-octylphenoxy)propanoic acid
CID 158773320
(2-chlorophenyl) (4-nonylphenyl) carbonate
CID 22994736

Frequently Asked Questions

What is the IUPAC name of methyl (4-octylphenyl) carbonate?
The IUPAC name of methyl (4-octylphenyl) carbonate (CID 118690298) is methyl (4-octylphenyl) carbonate.
What is the SMILES notation for methyl (4-octylphenyl) carbonate?
The canonical SMILES for methyl (4-octylphenyl) carbonate is CCCCCCCCc1ccc(OC(=O)OC)cc1.
What is the InChIKey of methyl (4-octylphenyl) carbonate?
The InChIKey is PKBIXCFHDULFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-16(17)18-2/h10-13H,3-9H2,1-2H3.
What are the key properties of methyl (4-octylphenyl) carbonate?
methyl (4-octylphenyl) carbonate has a molecular weight of 264.37 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-octylphenyl) carbonate is sourced from PubChem (CID 118690298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).