2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate

C39H78O2 — CID 175151526

IUPAC2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
SMILESCCCCCCCCCCC(CCC)CC(C)(CCCCCCCCC)C(=O)OCC(C)CCCCCCCCC
InChIInChI=1S/C39H78O2/c1-7-11-14-17-20-22-25-28-32-37(30-10-4)34-39(6,33-29-26-23-19-16-13-9-3)38(40)41-35-36(5)31-27-24-21-18-15-12-8-2/h36-37H,7-35H2,1-6H3
InChIKeyKZYKAAXHEFFTSP-UHFFFAOYSA-N
MW579.05 g/mol
LogP13.79
Rot. Bonds32

About 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate

2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate (PubChem CID 175151526) has the molecular formula C39H78O2 and a molecular weight of 579.05 g/mol. Its IUPAC name is 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate.

Molecular Properties

Compound Name2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
PubChem CID175151526
Molecular FormulaC39H78O2
Molecular Weight579.05 g/mol
Exact Mass578.60
IUPAC Name2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
SMILESCCCCCCCCCCC(CCC)CC(C)(CCCCCCCCC)C(=O)OCC(C)CCCCCCCCC
InChIInChI=1S/C39H78O2/c1-7-11-14-17-20-22-25-28-32-37(30-10-4)34-39(6,33-29-26-23-19-16-13-9-3)38(40)41-35-36(5)31-27-24-21-18-15-12-8-2/h36-37H,7-35H2,1-6H3
InChIKeyKZYKAAXHEFFTSP-UHFFFAOYSA-N
XLogP13.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate 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

2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
2-methyl-2-(2-propylheptyl)butanedioic acid
CID 87579360
2-methylpentyl 2-hydroxy-2-methylpropanoate
CID 89018775
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
bis(2-methylnonyl) butanedioate
CID 87342717
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396

Frequently Asked Questions

What is the IUPAC name of 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate?
The IUPAC name of 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate (CID 175151526) is 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate.
What is the SMILES notation for 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate?
The canonical SMILES for 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate is CCCCCCCCCCC(CCC)CC(C)(CCCCCCCCC)C(=O)OCC(C)CCCCCCCCC.
What is the InChIKey of 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate?
The InChIKey is KZYKAAXHEFFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O2/c1-7-11-14-17-20-22-25-28-32-37(30-10-4)34-39(6,33-29-26-23-19-16-13-9-3)38(40)41-35-36(5)31-27-24-21-18-15-12-8-2/h36-37H,7-35H2,1-6H3.
What are the key properties of 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate?
2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate has a molecular weight of 579.05 g/mol, XLogP of 13.79, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate is sourced from PubChem (CID 175151526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).