2-octyldodecyl docosanoate

C42H84O2 — CID 22623513

IUPAC2-octyldodecyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C42H84O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h41H,4-40H2,1-3H3
InChIKeyMQHZSBOMTFGHIH-UHFFFAOYSA-N
MW621.13 g/mol
LogP15.25
Rot. Bonds38

About 2-octyldodecyl docosanoate

2-octyldodecyl docosanoate (PubChem CID 22623513) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is 2-octyldodecyl docosanoate.

Molecular Properties

Compound Name2-octyldodecyl docosanoate
PubChem CID22623513
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Name2-octyldodecyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C42H84O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h41H,4-40H2,1-3H3
InChIKeyMQHZSBOMTFGHIH-UHFFFAOYSA-N
XLogP15.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 515.25
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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl docosanoate?
The IUPAC name of 2-octyldodecyl docosanoate (CID 22623513) is 2-octyldodecyl docosanoate.
What is the SMILES notation for 2-octyldodecyl docosanoate?
The canonical SMILES for 2-octyldodecyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl docosanoate?
The InChIKey is MQHZSBOMTFGHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h41H,4-40H2,1-3H3.
What are the key properties of 2-octyldodecyl docosanoate?
2-octyldodecyl docosanoate has a molecular weight of 621.13 g/mol, XLogP of 15.25, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl docosanoate is sourced from PubChem (CID 22623513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).