(4-methylphenyl) 2-methyl-2-octyldodecanoate

C28H48O2 — CID 138503750

IUPAC(4-methylphenyl) 2-methyl-2-octyldodecanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C28H48O2/c1-5-7-9-11-13-14-16-18-24-28(4,23-17-15-12-10-8-6-2)27(29)30-26-21-19-25(3)20-22-26/h19-22H,5-18,23-24H2,1-4H3
InChIKeyKTIRFBQLEVYKHP-UHFFFAOYSA-N
MW416.69 g/mol
LogP9.19
Rot. Bonds18

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

(4-methylphenyl) 2-methyl-2-octyldodecanoate (PubChem CID 138503750) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (4-methylphenyl) 2-methyl-2-octyldodecanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-methyl-2-octyldodecanoate
PubChem CID138503750
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(4-methylphenyl) 2-methyl-2-octyldodecanoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C28H48O2/c1-5-7-9-11-13-14-16-18-24-28(4,23-17-15-12-10-8-6-2)27(29)30-26-21-19-25(3)20-22-26/h19-22H,5-18,23-24H2,1-4H3
InChIKeyKTIRFBQLEVYKHP-UHFFFAOYSA-N
XLogP9.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 59.19
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-nonylphenyl) 2-methyl-2-octyldodecanoate
CID 138503838
(4-butylphenyl) 2-hexyl-2-methyldecanoate
CID 138503808
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
CID 138505726
2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol
CID 87785209
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-methyl-2-octyldodecanoate?
The IUPAC name of (4-methylphenyl) 2-methyl-2-octyldodecanoate (CID 138503750) is (4-methylphenyl) 2-methyl-2-octyldodecanoate.
What is the SMILES notation for (4-methylphenyl) 2-methyl-2-octyldodecanoate?
The canonical SMILES for (4-methylphenyl) 2-methyl-2-octyldodecanoate is CCCCCCCCCCC(C)(CCCCCCCC)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-methyl-2-octyldodecanoate?
The InChIKey is KTIRFBQLEVYKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-5-7-9-11-13-14-16-18-24-28(4,23-17-15-12-10-8-6-2)27(29)30-26-21-19-25(3)20-22-26/h19-22H,5-18,23-24H2,1-4H3.
What are the key properties of (4-methylphenyl) 2-methyl-2-octyldodecanoate?
(4-methylphenyl) 2-methyl-2-octyldodecanoate has a molecular weight of 416.69 g/mol, XLogP of 9.19, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-methyl-2-octyldodecanoate is sourced from PubChem (CID 138503750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).