2-nonacosylpropanedioic acid

C32H62O4 — CID 19851286

IUPAC2-nonacosylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31(33)34)32(35)36/h30H,2-29H2,1H3,(H,33,34)(H,35,36)
InChIKeyCLFOTXBWJHIWFU-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.71
Rot. Bonds30

About 2-nonacosylpropanedioic acid

2-nonacosylpropanedioic acid (PubChem CID 19851286) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 2-nonacosylpropanedioic acid.

Molecular Properties

Compound Name2-nonacosylpropanedioic acid
PubChem CID19851286
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name2-nonacosylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31(33)34)32(35)36/h30H,2-29H2,1H3,(H,33,34)(H,35,36)
InChIKeyCLFOTXBWJHIWFU-UHFFFAOYSA-N
XLogP10.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.71
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-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
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)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234

Frequently Asked Questions

What is the IUPAC name of 2-nonacosylpropanedioic acid?
The IUPAC name of 2-nonacosylpropanedioic acid (CID 19851286) is 2-nonacosylpropanedioic acid.
What is the SMILES notation for 2-nonacosylpropanedioic acid?
The canonical SMILES for 2-nonacosylpropanedioic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-nonacosylpropanedioic acid?
The InChIKey is CLFOTXBWJHIWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31(33)34)32(35)36/h30H,2-29H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-nonacosylpropanedioic acid?
2-nonacosylpropanedioic acid has a molecular weight of 510.84 g/mol, XLogP of 10.71, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonacosylpropanedioic acid is sourced from PubChem (CID 19851286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).