[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate

C31H44O6 — CID 150788215

IUPAC[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
SMILESCCCCCCCCOC(=O)Oc1ccccc1Cc1ccccc1OC(=O)OCCCCCCCC
InChIInChI=1S/C31H44O6/c1-3-5-7-9-11-17-23-34-30(32)36-28-21-15-13-19-26(28)25-27-20-14-16-22-29(27)37-31(33)35-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-25H2,1-2H3
InChIKeyKDHHYJWOVNTOKG-UHFFFAOYSA-N
MW512.69 g/mol
LogP9.03
Rot. Bonds18

About [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate

[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate (PubChem CID 150788215) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate.

Molecular Properties

Compound Name[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
PubChem CID150788215
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
SMILESCCCCCCCCOC(=O)Oc1ccccc1Cc1ccccc1OC(=O)OCCCCCCCC
InChIInChI=1S/C31H44O6/c1-3-5-7-9-11-17-23-34-30(32)36-28-21-15-13-19-26(28)25-27-20-14-16-22-29(27)37-31(33)35-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-25H2,1-2H3
InChIKeyKDHHYJWOVNTOKG-UHFFFAOYSA-N
XLogP9.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
hexyl (2-propylphenyl) carbonate
CID 67179757
butyl (2-decylphenyl) carbonate
CID 67182932
(2-aminophenyl) pentyl carbonate
CID 139745164
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
hexyl (2-phenylphenyl) carbonate
CID 67180373
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
naphthalen-1-yl pentyl carbonate
CID 175011067
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419

Frequently Asked Questions

What is the IUPAC name of [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate?
The IUPAC name of [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate (CID 150788215) is [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate.
What is the SMILES notation for [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate?
The canonical SMILES for [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate is CCCCCCCCOC(=O)Oc1ccccc1Cc1ccccc1OC(=O)OCCCCCCCC.
What is the InChIKey of [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate?
The InChIKey is KDHHYJWOVNTOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-3-5-7-9-11-17-23-34-30(32)36-28-21-15-13-19-26(28)25-27-20-14-16-22-29(27)37-31(33)35-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-25H2,1-2H3.
What are the key properties of [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate?
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate has a molecular weight of 512.69 g/mol, XLogP of 9.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate is sourced from PubChem (CID 150788215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).