butyl (2,3-diheptylphenyl) carbonate

C25H42O3 — CID 67178660

IUPACbutyl (2,3-diheptylphenyl) carbonate
SMILESCCCCCCCc1cccc(OC(=O)OCCCC)c1CCCCCCC
InChIInChI=1S/C25H42O3/c1-4-7-10-12-14-17-22-18-16-20-24(28-25(26)27-21-9-6-3)23(22)19-15-13-11-8-5-2/h16,18,20H,4-15,17,19,21H2,1-3H3
InChIKeyXBWSLGREPMRPJC-UHFFFAOYSA-N
MW390.61 g/mol
LogP8.03
Rot. Bonds16

About butyl (2,3-diheptylphenyl) carbonate

butyl (2,3-diheptylphenyl) carbonate (PubChem CID 67178660) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is butyl (2,3-diheptylphenyl) carbonate.

Molecular Properties

Compound Namebutyl (2,3-diheptylphenyl) carbonate
PubChem CID67178660
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Namebutyl (2,3-diheptylphenyl) carbonate
SMILESCCCCCCCc1cccc(OC(=O)OCCCC)c1CCCCCCC
InChIInChI=1S/C25H42O3/c1-4-7-10-12-14-17-22-18-16-20-24(28-25(26)27-21-9-6-3)23(22)19-15-13-11-8-5-2/h16,18,20H,4-15,17,19,21H2,1-3H3
InChIKeyXBWSLGREPMRPJC-UHFFFAOYSA-N
XLogP8.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.03
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-diheptylphenyl) octyl carbonate
CID 67182532
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
butyl (2-decylphenyl) carbonate
CID 67182932
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
ethyl (2-heptylphenyl) carbonate
CID 67181360
hexyl (2-propylphenyl) carbonate
CID 67179757
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215

Frequently Asked Questions

What is the IUPAC name of butyl (2,3-diheptylphenyl) carbonate?
The IUPAC name of butyl (2,3-diheptylphenyl) carbonate (CID 67178660) is butyl (2,3-diheptylphenyl) carbonate.
What is the SMILES notation for butyl (2,3-diheptylphenyl) carbonate?
The canonical SMILES for butyl (2,3-diheptylphenyl) carbonate is CCCCCCCc1cccc(OC(=O)OCCCC)c1CCCCCCC.
What is the InChIKey of butyl (2,3-diheptylphenyl) carbonate?
The InChIKey is XBWSLGREPMRPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-4-7-10-12-14-17-22-18-16-20-24(28-25(26)27-21-9-6-3)23(22)19-15-13-11-8-5-2/h16,18,20H,4-15,17,19,21H2,1-3H3.
What are the key properties of butyl (2,3-diheptylphenyl) carbonate?
butyl (2,3-diheptylphenyl) carbonate has a molecular weight of 390.61 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2,3-diheptylphenyl) carbonate is sourced from PubChem (CID 67178660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).