(2,3-diheptylphenyl) octyl carbonate

C29H50O3 — CID 67182532

IUPAC(2,3-diheptylphenyl) octyl carbonate
SMILESCCCCCCCCOC(=O)Oc1cccc(CCCCCCC)c1CCCCCCC
InChIInChI=1S/C29H50O3/c1-4-7-10-13-16-19-25-31-29(30)32-28-24-20-22-26(21-17-14-11-8-5-2)27(28)23-18-15-12-9-6-3/h20,22,24H,4-19,21,23,25H2,1-3H3
InChIKeyFVAAGACGMBVOCL-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.59
Rot. Bonds20

About (2,3-diheptylphenyl) octyl carbonate

(2,3-diheptylphenyl) octyl carbonate (PubChem CID 67182532) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (2,3-diheptylphenyl) octyl carbonate.

Molecular Properties

Compound Name(2,3-diheptylphenyl) octyl carbonate
PubChem CID67182532
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(2,3-diheptylphenyl) octyl carbonate
SMILESCCCCCCCCOC(=O)Oc1cccc(CCCCCCC)c1CCCCCCC
InChIInChI=1S/C29H50O3/c1-4-7-10-13-16-19-25-31-29(30)32-28-24-20-22-26(21-17-14-11-8-5-2)27(28)23-18-15-12-9-6-3/h20,22,24H,4-19,21,23,25H2,1-3H3
InChIKeyFVAAGACGMBVOCL-UHFFFAOYSA-N
XLogP9.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.59
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'}

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Related Compounds

(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
bis(2,3-dihexylphenyl) carbonate
CID 67179233
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
hexyl (2-propylphenyl) carbonate
CID 67179757
ethyl (2-heptylphenyl) carbonate
CID 67181360
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215

Frequently Asked Questions

What is the IUPAC name of (2,3-diheptylphenyl) octyl carbonate?
The IUPAC name of (2,3-diheptylphenyl) octyl carbonate (CID 67182532) is (2,3-diheptylphenyl) octyl carbonate.
What is the SMILES notation for (2,3-diheptylphenyl) octyl carbonate?
The canonical SMILES for (2,3-diheptylphenyl) octyl carbonate is CCCCCCCCOC(=O)Oc1cccc(CCCCCCC)c1CCCCCCC.
What is the InChIKey of (2,3-diheptylphenyl) octyl carbonate?
The InChIKey is FVAAGACGMBVOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-4-7-10-13-16-19-25-31-29(30)32-28-24-20-22-26(21-17-14-11-8-5-2)27(28)23-18-15-12-9-6-3/h20,22,24H,4-19,21,23,25H2,1-3H3.
What are the key properties of (2,3-diheptylphenyl) octyl carbonate?
(2,3-diheptylphenyl) octyl carbonate has a molecular weight of 446.72 g/mol, XLogP of 9.59, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diheptylphenyl) octyl carbonate is sourced from PubChem (CID 67182532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).