4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid

C15H29NO3 — CID 54105769

IUPAC4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCCCCCCCCN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-8-9-12-16(13(2)3)14(17)10-11-15(18)19/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyNDQPVGQHOSVMRM-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.45
Rot. Bonds11

About 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid

4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 54105769) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID54105769
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESCCCCCCCCN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C15H29NO3/c1-4-5-6-7-8-9-12-16(13(2)3)14(17)10-11-15(18)19/h13H,4-12H2,1-3H3,(H,18,19)
InChIKeyNDQPVGQHOSVMRM-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid (CID 54105769) is 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid is CCCCCCCCN(C(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is NDQPVGQHOSVMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-12-16(13(2)3)14(17)10-11-15(18)19/h13H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid?
4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[octyl(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54105769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).