(4-decylphenyl) heptyl carbonate

C24H40O3 — CID 118690290

IUPAC(4-decylphenyl) heptyl carbonate
SMILESCCCCCCCCCCc1ccc(OC(=O)OCCCCCCC)cc1
InChIInChI=1S/C24H40O3/c1-3-5-7-9-10-11-12-14-16-22-17-19-23(20-18-22)27-24(25)26-21-15-13-8-6-4-2/h17-20H,3-16,21H2,1-2H3
InChIKeyWRGWCOHZTYNFFG-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.86
Rot. Bonds16

About (4-decylphenyl) heptyl carbonate

(4-decylphenyl) heptyl carbonate (PubChem CID 118690290) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (4-decylphenyl) heptyl carbonate.

Molecular Properties

Compound Name(4-decylphenyl) heptyl carbonate
PubChem CID118690290
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(4-decylphenyl) heptyl carbonate
SMILESCCCCCCCCCCc1ccc(OC(=O)OCCCCCCC)cc1
InChIInChI=1S/C24H40O3/c1-3-5-7-9-10-11-12-14-16-22-17-19-23(20-18-22)27-24(25)26-21-15-13-8-6-4-2/h17-20H,3-16,21H2,1-2H3
InChIKeyWRGWCOHZTYNFFG-UHFFFAOYSA-N
XLogP7.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.86
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

butyl (4-decylphenyl) carbonate
CID 118690266
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
ethyl (4-pentylphenyl) carbonate
CID 118690159
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-aminophenyl) decyl carbonate
CID 139745082
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
heptyl 7-phenylheptyl carbonate
CID 67251382

Frequently Asked Questions

What is the IUPAC name of (4-decylphenyl) heptyl carbonate?
The IUPAC name of (4-decylphenyl) heptyl carbonate (CID 118690290) is (4-decylphenyl) heptyl carbonate.
What is the SMILES notation for (4-decylphenyl) heptyl carbonate?
The canonical SMILES for (4-decylphenyl) heptyl carbonate is CCCCCCCCCCc1ccc(OC(=O)OCCCCCCC)cc1.
What is the InChIKey of (4-decylphenyl) heptyl carbonate?
The InChIKey is WRGWCOHZTYNFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-5-7-9-10-11-12-14-16-22-17-19-23(20-18-22)27-24(25)26-21-15-13-8-6-4-2/h17-20H,3-16,21H2,1-2H3.
What are the key properties of (4-decylphenyl) heptyl carbonate?
(4-decylphenyl) heptyl carbonate has a molecular weight of 376.58 g/mol, XLogP of 7.86, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decylphenyl) heptyl carbonate is sourced from PubChem (CID 118690290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).