2-(dodecan-6-ylamino)-6-oxohexanoic acid

C18H35NO3 — CID 139934879

IUPAC2-(dodecan-6-ylamino)-6-oxohexanoic acid
SMILESCCCCCCC(CCCCC)NC(CCCC=O)C(=O)O
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-13-16(12-8-6-4-2)19-17(18(21)22)14-10-11-15-20/h15-17,19H,3-14H2,1-2H3,(H,21,22)
InChIKeyRZPACRCGRISRTP-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.32
Rot. Bonds16

About 2-(dodecan-6-ylamino)-6-oxohexanoic acid

2-(dodecan-6-ylamino)-6-oxohexanoic acid (PubChem CID 139934879) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 2-(dodecan-6-ylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-(dodecan-6-ylamino)-6-oxohexanoic acid
PubChem CID139934879
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name2-(dodecan-6-ylamino)-6-oxohexanoic acid
SMILESCCCCCCC(CCCCC)NC(CCCC=O)C(=O)O
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-13-16(12-8-6-4-2)19-17(18(21)22)14-10-11-15-20/h15-17,19H,3-14H2,1-2H3,(H,21,22)
InChIKeyRZPACRCGRISRTP-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dodecan-6-ylamino)-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(propan-2-ylamino)heptanoic acid
CID 43754297
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-methyl-6-oxohexanoic acid
CID 19986900
2-(octan-4-ylamino)butanoic acid
CID 106019964
carbonic acid;dodecanal
CID 87947916
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
5,9-dimethylhexadecanal
CID 123900450
4-formamido-2-(1-hydroxyhexylamino)butanoic acid
CID 90975328
heptane;2-methylheptadecanoic acid
CID 175511035
2-acetamidotetracosanoic acid
CID 13224380
4-methyl-3-oxotridecanal
CID 139962619
2-(propylamino)tetradecanoic acid
CID 54527307

Frequently Asked Questions

What is the IUPAC name of 2-(dodecan-6-ylamino)-6-oxohexanoic acid?
The IUPAC name of 2-(dodecan-6-ylamino)-6-oxohexanoic acid (CID 139934879) is 2-(dodecan-6-ylamino)-6-oxohexanoic acid.
What is the SMILES notation for 2-(dodecan-6-ylamino)-6-oxohexanoic acid?
The canonical SMILES for 2-(dodecan-6-ylamino)-6-oxohexanoic acid is CCCCCCC(CCCCC)NC(CCCC=O)C(=O)O.
What is the InChIKey of 2-(dodecan-6-ylamino)-6-oxohexanoic acid?
The InChIKey is RZPACRCGRISRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-5-7-9-13-16(12-8-6-4-2)19-17(18(21)22)14-10-11-15-20/h15-17,19H,3-14H2,1-2H3,(H,21,22).
What are the key properties of 2-(dodecan-6-ylamino)-6-oxohexanoic acid?
2-(dodecan-6-ylamino)-6-oxohexanoic acid has a molecular weight of 313.48 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecan-6-ylamino)-6-oxohexanoic acid is sourced from PubChem (CID 139934879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).