2-(8-nonyl-9-octyloctadecyl)propanedioic acid

C38H74O4 — CID 142769459

IUPAC2-(8-nonyl-9-octyloctadecyl)propanedioic acid
SMILESCCCCCCCCCC(CCCCCCCC)C(CCCCCCCCC)CCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-4-7-10-13-16-20-25-30-34(29-24-19-15-12-9-6-3)35(31-26-21-17-14-11-8-5-2)32-27-22-18-23-28-33-36(37(39)40)38(41)42/h34-36H,4-33H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyVYBRTOFWGNTTSW-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.77
Rot. Bonds34

About 2-(8-nonyl-9-octyloctadecyl)propanedioic acid

2-(8-nonyl-9-octyloctadecyl)propanedioic acid (PubChem CID 142769459) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-(8-nonyl-9-octyloctadecyl)propanedioic acid.

Molecular Properties

Compound Name2-(8-nonyl-9-octyloctadecyl)propanedioic acid
PubChem CID142769459
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2-(8-nonyl-9-octyloctadecyl)propanedioic acid
SMILESCCCCCCCCCC(CCCCCCCC)C(CCCCCCCCC)CCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C38H74O4/c1-4-7-10-13-16-20-25-30-34(29-24-19-15-12-9-6-3)35(31-26-21-17-14-11-8-5-2)32-27-22-18-23-28-33-36(37(39)40)38(41)42/h34-36H,4-33H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyVYBRTOFWGNTTSW-UHFFFAOYSA-N
XLogP12.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.77
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
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
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
trilithium;2-octylpropanedioic acid;borate
CID 175907806
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-(8-nonyl-9-octyloctadecyl)propanedioic acid?
The IUPAC name of 2-(8-nonyl-9-octyloctadecyl)propanedioic acid (CID 142769459) is 2-(8-nonyl-9-octyloctadecyl)propanedioic acid.
What is the SMILES notation for 2-(8-nonyl-9-octyloctadecyl)propanedioic acid?
The canonical SMILES for 2-(8-nonyl-9-octyloctadecyl)propanedioic acid is CCCCCCCCCC(CCCCCCCC)C(CCCCCCCCC)CCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(8-nonyl-9-octyloctadecyl)propanedioic acid?
The InChIKey is VYBRTOFWGNTTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-4-7-10-13-16-20-25-30-34(29-24-19-15-12-9-6-3)35(31-26-21-17-14-11-8-5-2)32-27-22-18-23-28-33-36(37(39)40)38(41)42/h34-36H,4-33H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 2-(8-nonyl-9-octyloctadecyl)propanedioic acid?
2-(8-nonyl-9-octyloctadecyl)propanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 12.77, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nonyl-9-octyloctadecyl)propanedioic acid is sourced from PubChem (CID 142769459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).