4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid

C18H35NO4 — CID 139889648

IUPAC4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CC)C(=O)C(O)CC(=O)O
InChIInChI=1S/C18H35NO4/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)18(23)16(20)15-17(21)22/h16,20H,3-15H2,1-2H3,(H,21,22)
InChIKeyIHEZYGFVCPZWJO-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.59
Rot. Bonds15

About 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid

4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 139889648) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid
PubChem CID139889648
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CC)C(=O)C(O)CC(=O)O
InChIInChI=1S/C18H35NO4/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)18(23)16(20)15-17(21)22/h16,20H,3-15H2,1-2H3,(H,21,22)
InChIKeyIHEZYGFVCPZWJO-UHFFFAOYSA-N
XLogP3.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid (CID 139889648) is 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCCN(CC)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is IHEZYGFVCPZWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)18(23)16(20)15-17(21)22/h16,20H,3-15H2,1-2H3,(H,21,22).
What are the key properties of 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid?
4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 329.48 g/mol, XLogP of 3.59, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139889648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).