2-heptadecylicosanoic acid

C37H74O2 — CID 57459073

IUPAC2-heptadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C37H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37(38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,38,39)
InChIKeyXPVRXACBQCOFMW-UHFFFAOYSA-N
MW551.00 g/mol
LogP13.60
Rot. Bonds34

About 2-heptadecylicosanoic acid

2-heptadecylicosanoic acid (PubChem CID 57459073) has the molecular formula C37H74O2 and a molecular weight of 551.00 g/mol. Its IUPAC name is 2-heptadecylicosanoic acid.

Molecular Properties

Compound Name2-heptadecylicosanoic acid
PubChem CID57459073
Molecular FormulaC37H74O2
Molecular Weight551.00 g/mol
Exact Mass550.57
IUPAC Name2-heptadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C37H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37(38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,38,39)
InChIKeyXPVRXACBQCOFMW-UHFFFAOYSA-N
XLogP13.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 513.60
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

2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-undecyltridecanoic acid;hydrate
CID 162315261
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-heptadecylicosanoic acid?
The IUPAC name of 2-heptadecylicosanoic acid (CID 57459073) is 2-heptadecylicosanoic acid.
What is the SMILES notation for 2-heptadecylicosanoic acid?
The canonical SMILES for 2-heptadecylicosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-heptadecylicosanoic acid?
The InChIKey is XPVRXACBQCOFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37(38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,38,39).
What are the key properties of 2-heptadecylicosanoic acid?
2-heptadecylicosanoic acid has a molecular weight of 551.00 g/mol, XLogP of 13.60, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecylicosanoic acid is sourced from PubChem (CID 57459073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).