2-icosylpropanedioic acid

C23H44O4 — CID 11582738

IUPAC2-icosylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(26)27/h21H,2-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyVKZYRCUVDRFYEZ-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.20
Rot. Bonds21

About 2-icosylpropanedioic acid

2-icosylpropanedioic acid (PubChem CID 11582738) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-icosylpropanedioic acid.

Molecular Properties

Compound Name2-icosylpropanedioic acid
PubChem CID11582738
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name2-icosylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(26)27/h21H,2-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyVKZYRCUVDRFYEZ-UHFFFAOYSA-N
XLogP7.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
trilithium;2-octylpropanedioic acid;borate
CID 175907806
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of 2-icosylpropanedioic acid?
The IUPAC name of 2-icosylpropanedioic acid (CID 11582738) is 2-icosylpropanedioic acid.
What is the SMILES notation for 2-icosylpropanedioic acid?
The canonical SMILES for 2-icosylpropanedioic acid is CCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-icosylpropanedioic acid?
The InChIKey is VKZYRCUVDRFYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(26)27/h21H,2-20H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-icosylpropanedioic acid?
2-icosylpropanedioic acid has a molecular weight of 384.60 g/mol, XLogP of 7.20, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosylpropanedioic acid is sourced from PubChem (CID 11582738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).