(4-nonylphenyl) 2-methyl-2-octyldodecanoate

C36H64O2 — CID 138503838

IUPAC(4-nonylphenyl) 2-methyl-2-octyldodecanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)C(=O)Oc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C36H64O2/c1-5-8-11-14-17-19-22-25-32-36(4,31-24-21-16-13-10-7-3)35(37)38-34-29-27-33(28-30-34)26-23-20-18-15-12-9-6-2/h27-30H,5-26,31-32H2,1-4H3
InChIKeyNAGNNUMKFOAPQE-UHFFFAOYSA-N
MW528.91 g/mol
LogP12.17
Rot. Bonds26

About (4-nonylphenyl) 2-methyl-2-octyldodecanoate

(4-nonylphenyl) 2-methyl-2-octyldodecanoate (PubChem CID 138503838) has the molecular formula C36H64O2 and a molecular weight of 528.91 g/mol. Its IUPAC name is (4-nonylphenyl) 2-methyl-2-octyldodecanoate.

Molecular Properties

Compound Name(4-nonylphenyl) 2-methyl-2-octyldodecanoate
PubChem CID138503838
Molecular FormulaC36H64O2
Molecular Weight528.91 g/mol
Exact Mass528.49
IUPAC Name(4-nonylphenyl) 2-methyl-2-octyldodecanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)C(=O)Oc1ccc(CCCCCCCCC)cc1
InChIInChI=1S/C36H64O2/c1-5-8-11-14-17-19-22-25-32-36(4,31-24-21-16-13-10-7-3)35(37)38-34-29-27-33(28-30-34)26-23-20-18-15-12-9-6-2/h27-30H,5-26,31-32H2,1-4H3
InChIKeyNAGNNUMKFOAPQE-UHFFFAOYSA-N
XLogP12.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl) 2-hexyl-2-methyldecanoate
CID 138503808
(4-methylphenyl) 2-methyl-2-octyldodecanoate
CID 138503750
(4-decylphenyl) acetate
CID 57064765
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
butyl (4-decylphenyl) carbonate
CID 118690266
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
(4-decylphenyl) heptyl carbonate
CID 118690290

Frequently Asked Questions

What is the IUPAC name of (4-nonylphenyl) 2-methyl-2-octyldodecanoate?
The IUPAC name of (4-nonylphenyl) 2-methyl-2-octyldodecanoate (CID 138503838) is (4-nonylphenyl) 2-methyl-2-octyldodecanoate.
What is the SMILES notation for (4-nonylphenyl) 2-methyl-2-octyldodecanoate?
The canonical SMILES for (4-nonylphenyl) 2-methyl-2-octyldodecanoate is CCCCCCCCCCC(C)(CCCCCCCC)C(=O)Oc1ccc(CCCCCCCCC)cc1.
What is the InChIKey of (4-nonylphenyl) 2-methyl-2-octyldodecanoate?
The InChIKey is NAGNNUMKFOAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O2/c1-5-8-11-14-17-19-22-25-32-36(4,31-24-21-16-13-10-7-3)35(37)38-34-29-27-33(28-30-34)26-23-20-18-15-12-9-6-2/h27-30H,5-26,31-32H2,1-4H3.
What are the key properties of (4-nonylphenyl) 2-methyl-2-octyldodecanoate?
(4-nonylphenyl) 2-methyl-2-octyldodecanoate has a molecular weight of 528.91 g/mol, XLogP of 12.17, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonylphenyl) 2-methyl-2-octyldodecanoate is sourced from PubChem (CID 138503838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).