2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid

C24H40N2O4 — CID 139782884

IUPAC2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid
SMILESCCCCCCCCCCCCC(CCCCCc1ccncn1)(C(=O)O)C(=O)O
InChIInChI=1S/C24H40N2O4/c1-2-3-4-5-6-7-8-9-10-13-17-24(22(27)28,23(29)30)18-14-11-12-15-21-16-19-25-20-26-21/h16,19-20H,2-15,17-18H2,1H3,(H,27,28)(H,29,30)
InChIKeyFAYSUCZJBIEYJO-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.05
Rot. Bonds19

About 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid

2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid (PubChem CID 139782884) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid.

Molecular Properties

Compound Name2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid
PubChem CID139782884
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid
SMILESCCCCCCCCCCCCC(CCCCCc1ccncn1)(C(=O)O)C(=O)O
InChIInChI=1S/C24H40N2O4/c1-2-3-4-5-6-7-8-9-10-13-17-24(22(27)28,23(29)30)18-14-11-12-15-21-16-19-25-20-26-21/h16,19-20H,2-15,17-18H2,1H3,(H,27,28)(H,29,30)
InChIKeyFAYSUCZJBIEYJO-UHFFFAOYSA-N
XLogP6.05
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid?
The IUPAC name of 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid (CID 139782884) is 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid.
What is the SMILES notation for 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid?
The canonical SMILES for 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid is CCCCCCCCCCCCC(CCCCCc1ccncn1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid?
The InChIKey is FAYSUCZJBIEYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-2-3-4-5-6-7-8-9-10-13-17-24(22(27)28,23(29)30)18-14-11-12-15-21-16-19-25-20-26-21/h16,19-20H,2-15,17-18H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid?
2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid has a molecular weight of 420.59 g/mol, XLogP of 6.05, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-(5-pyrimidin-4-ylpentyl)propanedioic acid is sourced from PubChem (CID 139782884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).