2-methylundecyl undecanoate

C23H46O2 — CID 71429255

IUPAC2-methylundecyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC(C)CCCCCCCCC
InChIInChI=1S/C23H46O2/c1-4-6-8-10-12-14-16-18-20-23(24)25-21-22(3)19-17-15-13-11-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyBTSMMCQUESQLCA-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.84
Rot. Bonds19

About 2-methylundecyl undecanoate

2-methylundecyl undecanoate (PubChem CID 71429255) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-methylundecyl undecanoate.

Molecular Properties

Compound Name2-methylundecyl undecanoate
PubChem CID71429255
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name2-methylundecyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC(C)CCCCCCCCC
InChIInChI=1S/C23H46O2/c1-4-6-8-10-12-14-16-18-20-23(24)25-21-22(3)19-17-15-13-11-9-7-5-2/h22H,4-21H2,1-3H3
InChIKeyBTSMMCQUESQLCA-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylundecyl undecanoate 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

bis(2-methylnonyl) butanedioate
CID 87342717
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylpentyl) heptanedioate
CID 91718408
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
2,4-dimethylheptyl dodecanoate
CID 177339662
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
bis(3-methyltetradecyl) hexanedioate
CID 177339640
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of 2-methylundecyl undecanoate?
The IUPAC name of 2-methylundecyl undecanoate (CID 71429255) is 2-methylundecyl undecanoate.
What is the SMILES notation for 2-methylundecyl undecanoate?
The canonical SMILES for 2-methylundecyl undecanoate is CCCCCCCCCCC(=O)OCC(C)CCCCCCCCC.
What is the InChIKey of 2-methylundecyl undecanoate?
The InChIKey is BTSMMCQUESQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-6-8-10-12-14-16-18-20-23(24)25-21-22(3)19-17-15-13-11-9-7-5-2/h22H,4-21H2,1-3H3.
What are the key properties of 2-methylundecyl undecanoate?
2-methylundecyl undecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.84, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylundecyl undecanoate is sourced from PubChem (CID 71429255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).