(4-nonylphenyl) 4-octoxycarbonyloxybenzoate

C31H44O5 — CID 14298165

IUPAC(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)OCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H44O5/c1-3-5-7-9-11-12-14-16-26-17-21-28(22-18-26)35-30(32)27-19-23-29(24-20-27)36-31(33)34-25-15-13-10-8-6-4-2/h17-24H,3-16,25H2,1-2H3
InChIKeyOSKSAPAYUKMXPP-UHFFFAOYSA-N
MW496.69 g/mol
LogP9.07
Rot. Bonds18

About (4-nonylphenyl) 4-octoxycarbonyloxybenzoate

(4-nonylphenyl) 4-octoxycarbonyloxybenzoate (PubChem CID 14298165) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (4-nonylphenyl) 4-octoxycarbonyloxybenzoate.

Molecular Properties

Compound Name(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
PubChem CID14298165
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)OCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H44O5/c1-3-5-7-9-11-12-14-16-26-17-21-28(22-18-26)35-30(32)27-19-23-29(24-20-27)36-31(33)34-25-15-13-10-8-6-4-2/h17-24H,3-16,25H2,1-2H3
InChIKeyOSKSAPAYUKMXPP-UHFFFAOYSA-N
XLogP9.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-decylphenyl) heptyl carbonate
CID 118690290
butyl (4-decylphenyl) carbonate
CID 118690266
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of (4-nonylphenyl) 4-octoxycarbonyloxybenzoate?
The IUPAC name of (4-nonylphenyl) 4-octoxycarbonyloxybenzoate (CID 14298165) is (4-nonylphenyl) 4-octoxycarbonyloxybenzoate.
What is the SMILES notation for (4-nonylphenyl) 4-octoxycarbonyloxybenzoate?
The canonical SMILES for (4-nonylphenyl) 4-octoxycarbonyloxybenzoate is CCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)OCCCCCCCC)cc2)cc1.
What is the InChIKey of (4-nonylphenyl) 4-octoxycarbonyloxybenzoate?
The InChIKey is OSKSAPAYUKMXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-3-5-7-9-11-12-14-16-26-17-21-28(22-18-26)35-30(32)27-19-23-29(24-20-27)36-31(33)34-25-15-13-10-8-6-4-2/h17-24H,3-16,25H2,1-2H3.
What are the key properties of (4-nonylphenyl) 4-octoxycarbonyloxybenzoate?
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate has a molecular weight of 496.69 g/mol, XLogP of 9.07, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonylphenyl) 4-octoxycarbonyloxybenzoate is sourced from PubChem (CID 14298165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).