2-methylpropyl 3-dodecylheptadecanoate

C33H66O2 — CID 23148747

IUPAC2-methylpropyl 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCC(C)C
InChIInChI=1S/C33H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(29-33(34)35-30-31(3)4)27-25-23-21-19-16-14-12-10-8-6-2/h31-32H,5-30H2,1-4H3
InChIKeyKJQGXNSQGGPUQL-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.59
Rot. Bonds28

About 2-methylpropyl 3-dodecylheptadecanoate

2-methylpropyl 3-dodecylheptadecanoate (PubChem CID 23148747) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is 2-methylpropyl 3-dodecylheptadecanoate.

Molecular Properties

Compound Name2-methylpropyl 3-dodecylheptadecanoate
PubChem CID23148747
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Name2-methylpropyl 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCC(C)C
InChIInChI=1S/C33H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(29-33(34)35-30-31(3)4)27-25-23-21-19-16-14-12-10-8-6-2/h31-32H,5-30H2,1-4H3
InChIKeyKJQGXNSQGGPUQL-UHFFFAOYSA-N
XLogP11.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.59
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

2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-hydroxybutyl 3-decylpentadecanoate
CID 87784521
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765
propan-2-yl 3-hexylundecanoate
CID 58322024
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
bis(2-hexyldecyl) 2-methylbutanedioate
CID 58805967
2-decyltetradecyl propanoate
CID 160958817
bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-tetradecyloctadecyl hexadecanoate
CID 3023956

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-dodecylheptadecanoate?
The IUPAC name of 2-methylpropyl 3-dodecylheptadecanoate (CID 23148747) is 2-methylpropyl 3-dodecylheptadecanoate.
What is the SMILES notation for 2-methylpropyl 3-dodecylheptadecanoate?
The canonical SMILES for 2-methylpropyl 3-dodecylheptadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-dodecylheptadecanoate?
The InChIKey is KJQGXNSQGGPUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-32(29-33(34)35-30-31(3)4)27-25-23-21-19-16-14-12-10-8-6-2/h31-32H,5-30H2,1-4H3.
What are the key properties of 2-methylpropyl 3-dodecylheptadecanoate?
2-methylpropyl 3-dodecylheptadecanoate has a molecular weight of 494.89 g/mol, XLogP of 11.59, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-dodecylheptadecanoate is sourced from PubChem (CID 23148747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).