(4-cyclohexylphenyl) (4-nonylphenyl) carbonate

C28H38O3 — CID 175454006

IUPAC(4-cyclohexylphenyl) (4-nonylphenyl) carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H38O3/c1-2-3-4-5-6-7-9-12-23-15-19-26(20-16-23)30-28(29)31-27-21-17-25(18-22-27)24-13-10-8-11-14-24/h15-22,24H,2-14H2,1H3
InChIKeyZXGNXULKKVQPOX-UHFFFAOYSA-N
MW422.61 g/mol
LogP8.61
Rot. Bonds11

About (4-cyclohexylphenyl) (4-nonylphenyl) carbonate

(4-cyclohexylphenyl) (4-nonylphenyl) carbonate (PubChem CID 175454006) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is (4-cyclohexylphenyl) (4-nonylphenyl) carbonate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) (4-nonylphenyl) carbonate
PubChem CID175454006
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name(4-cyclohexylphenyl) (4-nonylphenyl) carbonate
SMILESCCCCCCCCCc1ccc(OC(=O)Oc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H38O3/c1-2-3-4-5-6-7-9-12-23-15-19-26(20-16-23)30-28(29)31-27-21-17-25(18-22-27)24-13-10-8-11-14-24/h15-22,24H,2-14H2,1H3
InChIKeyZXGNXULKKVQPOX-UHFFFAOYSA-N
XLogP8.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.61
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

bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
methyl (4-octylphenyl) carbonate
CID 118690298
(4-decylphenyl) methyl carbonate
CID 118690238
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
butyl (4-decylphenyl) carbonate
CID 118690266
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) (4-nonylphenyl) carbonate?
The IUPAC name of (4-cyclohexylphenyl) (4-nonylphenyl) carbonate (CID 175454006) is (4-cyclohexylphenyl) (4-nonylphenyl) carbonate.
What is the SMILES notation for (4-cyclohexylphenyl) (4-nonylphenyl) carbonate?
The canonical SMILES for (4-cyclohexylphenyl) (4-nonylphenyl) carbonate is CCCCCCCCCc1ccc(OC(=O)Oc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (4-cyclohexylphenyl) (4-nonylphenyl) carbonate?
The InChIKey is ZXGNXULKKVQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-2-3-4-5-6-7-9-12-23-15-19-26(20-16-23)30-28(29)31-27-21-17-25(18-22-27)24-13-10-8-11-14-24/h15-22,24H,2-14H2,1H3.
What are the key properties of (4-cyclohexylphenyl) (4-nonylphenyl) carbonate?
(4-cyclohexylphenyl) (4-nonylphenyl) carbonate has a molecular weight of 422.61 g/mol, XLogP of 8.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) (4-nonylphenyl) carbonate is sourced from PubChem (CID 175454006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).