(4-butylphenyl) 2-hexyl-2-methyldecanoate

C27H46O2 — CID 138503808

IUPAC(4-butylphenyl) 2-hexyl-2-methyldecanoate
SMILESCCCCCCCCC(C)(CCCCCC)C(=O)Oc1ccc(CCCC)cc1
InChIInChI=1S/C27H46O2/c1-5-8-11-13-14-16-23-27(4,22-15-12-9-6-2)26(28)29-25-20-18-24(19-21-25)17-10-7-3/h18-21H,5-17,22-23H2,1-4H3
InChIKeyIDRUPCGOKXAGMF-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.66
Rot. Bonds17

About (4-butylphenyl) 2-hexyl-2-methyldecanoate

(4-butylphenyl) 2-hexyl-2-methyldecanoate (PubChem CID 138503808) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (4-butylphenyl) 2-hexyl-2-methyldecanoate.

Molecular Properties

Compound Name(4-butylphenyl) 2-hexyl-2-methyldecanoate
PubChem CID138503808
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(4-butylphenyl) 2-hexyl-2-methyldecanoate
SMILESCCCCCCCCC(C)(CCCCCC)C(=O)Oc1ccc(CCCC)cc1
InChIInChI=1S/C27H46O2/c1-5-8-11-13-14-16-23-27(4,22-15-12-9-6-2)26(28)29-25-20-18-24(19-21-25)17-10-7-3/h18-21H,5-17,22-23H2,1-4H3
InChIKeyIDRUPCGOKXAGMF-UHFFFAOYSA-N
XLogP8.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.66
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'}

Analyze (4-butylphenyl) 2-hexyl-2-methyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nonylphenyl) 2-methyl-2-octyldodecanoate
CID 138503838
(4-methylphenyl) 2-methyl-2-octyldodecanoate
CID 138503750
(4-decylphenyl) acetate
CID 57064765
tert-butyl (4-butylphenyl) carbonate
CID 22625486
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) methyl carbonate
CID 118690238
(4-hexadecylphenyl) dodecanoate
CID 70230954
methyl (4-octylphenyl) carbonate
CID 118690298
ethyl (4-pentylphenyl) carbonate
CID 118690159
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
butyl (4-decylphenyl) carbonate
CID 118690266

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 2-hexyl-2-methyldecanoate?
The IUPAC name of (4-butylphenyl) 2-hexyl-2-methyldecanoate (CID 138503808) is (4-butylphenyl) 2-hexyl-2-methyldecanoate.
What is the SMILES notation for (4-butylphenyl) 2-hexyl-2-methyldecanoate?
The canonical SMILES for (4-butylphenyl) 2-hexyl-2-methyldecanoate is CCCCCCCCC(C)(CCCCCC)C(=O)Oc1ccc(CCCC)cc1.
What is the InChIKey of (4-butylphenyl) 2-hexyl-2-methyldecanoate?
The InChIKey is IDRUPCGOKXAGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-5-8-11-13-14-16-23-27(4,22-15-12-9-6-2)26(28)29-25-20-18-24(19-21-25)17-10-7-3/h18-21H,5-17,22-23H2,1-4H3.
What are the key properties of (4-butylphenyl) 2-hexyl-2-methyldecanoate?
(4-butylphenyl) 2-hexyl-2-methyldecanoate has a molecular weight of 402.66 g/mol, XLogP of 8.66, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 2-hexyl-2-methyldecanoate is sourced from PubChem (CID 138503808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).