3-hexadecyl-2-tetradecylicosanoic acid

C50H100O2 — CID 87374965

IUPAC3-hexadecyl-2-tetradecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C50H100O2/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-48(45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)49(50(51)52)47-44-41-38-35-32-24-21-18-15-12-9-6-3/h48-49H,4-47H2,1-3H3,(H,51,52)
InChIKeyAAYMMBXDVYLRHG-UHFFFAOYSA-N
MW733.35 g/mol
LogP18.53
Rot. Bonds46

About 3-hexadecyl-2-tetradecylicosanoic acid

3-hexadecyl-2-tetradecylicosanoic acid (PubChem CID 87374965) has the molecular formula C50H100O2 and a molecular weight of 733.35 g/mol. Its IUPAC name is 3-hexadecyl-2-tetradecylicosanoic acid.

Molecular Properties

Compound Name3-hexadecyl-2-tetradecylicosanoic acid
PubChem CID87374965
Molecular FormulaC50H100O2
Molecular Weight733.35 g/mol
Exact Mass732.77
IUPAC Name3-hexadecyl-2-tetradecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C50H100O2/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-48(45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)49(50(51)52)47-44-41-38-35-32-24-21-18-15-12-9-6-3/h48-49H,4-47H2,1-3H3,(H,51,52)
InChIKeyAAYMMBXDVYLRHG-UHFFFAOYSA-N
XLogP18.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds46
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.35
LogP ≤ 518.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 23064818
2-octadecan-7-ylhexadecanoic acid
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9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
2-(6-bromohexyl)-3-octylundecanoic acid
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2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
2-nonan-5-ylhexanedioic acid
CID 19830332
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-tetradecylicosanoic acid?
The IUPAC name of 3-hexadecyl-2-tetradecylicosanoic acid (CID 87374965) is 3-hexadecyl-2-tetradecylicosanoic acid.
What is the SMILES notation for 3-hexadecyl-2-tetradecylicosanoic acid?
The canonical SMILES for 3-hexadecyl-2-tetradecylicosanoic acid is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 3-hexadecyl-2-tetradecylicosanoic acid?
The InChIKey is AAYMMBXDVYLRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O2/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-48(45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)49(50(51)52)47-44-41-38-35-32-24-21-18-15-12-9-6-3/h48-49H,4-47H2,1-3H3,(H,51,52).
What are the key properties of 3-hexadecyl-2-tetradecylicosanoic acid?
3-hexadecyl-2-tetradecylicosanoic acid has a molecular weight of 733.35 g/mol, XLogP of 18.53, 46 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-2-tetradecylicosanoic acid is sourced from PubChem (CID 87374965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).