undecyl 2-methyl-2-nonyltridecanoate

C34H68O2 — CID 175595362

IUPACundecyl 2-methyl-2-nonyltridecanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(CCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C34H68O2/c1-5-8-11-14-17-19-22-25-28-31-34(4,30-27-24-21-16-13-10-7-3)33(35)36-32-29-26-23-20-18-15-12-9-6-2/h5-32H2,1-4H3
InChIKeyITZRSJQJYVJEHI-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.13
Rot. Bonds29

About undecyl 2-methyl-2-nonyltridecanoate

undecyl 2-methyl-2-nonyltridecanoate (PubChem CID 175595362) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is undecyl 2-methyl-2-nonyltridecanoate.

Molecular Properties

Compound Nameundecyl 2-methyl-2-nonyltridecanoate
PubChem CID175595362
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Nameundecyl 2-methyl-2-nonyltridecanoate
SMILESCCCCCCCCCCCOC(=O)C(C)(CCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C34H68O2/c1-5-8-11-14-17-19-22-25-28-31-34(4,30-27-24-21-16-13-10-7-3)33(35)36-32-29-26-23-20-18-15-12-9-6-2/h5-32H2,1-4H3
InChIKeyITZRSJQJYVJEHI-UHFFFAOYSA-N
XLogP12.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
CID 155411368
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185

Frequently Asked Questions

What is the IUPAC name of undecyl 2-methyl-2-nonyltridecanoate?
The IUPAC name of undecyl 2-methyl-2-nonyltridecanoate (CID 175595362) is undecyl 2-methyl-2-nonyltridecanoate.
What is the SMILES notation for undecyl 2-methyl-2-nonyltridecanoate?
The canonical SMILES for undecyl 2-methyl-2-nonyltridecanoate is CCCCCCCCCCCOC(=O)C(C)(CCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of undecyl 2-methyl-2-nonyltridecanoate?
The InChIKey is ITZRSJQJYVJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-5-8-11-14-17-19-22-25-28-31-34(4,30-27-24-21-16-13-10-7-3)33(35)36-32-29-26-23-20-18-15-12-9-6-2/h5-32H2,1-4H3.
What are the key properties of undecyl 2-methyl-2-nonyltridecanoate?
undecyl 2-methyl-2-nonyltridecanoate has a molecular weight of 508.92 g/mol, XLogP of 12.13, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-methyl-2-nonyltridecanoate is sourced from PubChem (CID 175595362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).