2-(6-ethylpentadecyl)propanedioic acid

C20H38O4 — CID 87568390

IUPAC2-(6-ethylpentadecyl)propanedioic acid
SMILESCCCCCCCCCC(CC)CCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-3-5-6-7-8-9-11-14-17(4-2)15-12-10-13-16-18(19(21)22)20(23)24/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKNRLJBCKGKUPOO-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.89
Rot. Bonds17

About 2-(6-ethylpentadecyl)propanedioic acid

2-(6-ethylpentadecyl)propanedioic acid (PubChem CID 87568390) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(6-ethylpentadecyl)propanedioic acid.

Molecular Properties

Compound Name2-(6-ethylpentadecyl)propanedioic acid
PubChem CID87568390
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-(6-ethylpentadecyl)propanedioic acid
SMILESCCCCCCCCCC(CC)CCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4/c1-3-5-6-7-8-9-11-14-17(4-2)15-12-10-13-16-18(19(21)22)20(23)24/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKNRLJBCKGKUPOO-UHFFFAOYSA-N
XLogP5.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.89
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

calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2,9-diethyltetradecanoic acid
CID 174910450
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylpentadecyl)propanedioic acid?
The IUPAC name of 2-(6-ethylpentadecyl)propanedioic acid (CID 87568390) is 2-(6-ethylpentadecyl)propanedioic acid.
What is the SMILES notation for 2-(6-ethylpentadecyl)propanedioic acid?
The canonical SMILES for 2-(6-ethylpentadecyl)propanedioic acid is CCCCCCCCCC(CC)CCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(6-ethylpentadecyl)propanedioic acid?
The InChIKey is KNRLJBCKGKUPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-6-7-8-9-11-14-17(4-2)15-12-10-13-16-18(19(21)22)20(23)24/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(6-ethylpentadecyl)propanedioic acid?
2-(6-ethylpentadecyl)propanedioic acid has a molecular weight of 342.52 g/mol, XLogP of 5.89, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylpentadecyl)propanedioic acid is sourced from PubChem (CID 87568390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).