N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid

C26H53NO3 — CID 177324861

IUPACN,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
SMILESCNCCCCC(C)C.O=CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C8H19N/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-8(2)6-4-5-7-9-3/h17H,1-16H2,(H,20,21);8-9H,4-7H2,1-3H3
InChIKeyGYIJDQBQOBZHDZ-UHFFFAOYSA-N
MW427.71 g/mol
LogP7.54
Rot. Bonds22

About N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid

N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid (PubChem CID 177324861) has the molecular formula C26H53NO3 and a molecular weight of 427.71 g/mol. Its IUPAC name is N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid.

Molecular Properties

Compound NameN,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
PubChem CID177324861
Molecular FormulaC26H53NO3
Molecular Weight427.71 g/mol
Exact Mass427.40
IUPAC NameN,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
SMILESCNCCCCC(C)C.O=CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C8H19N/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-8(2)6-4-5-7-9-3/h17H,1-16H2,(H,20,21);8-9H,4-7H2,1-3H3
InChIKeyGYIJDQBQOBZHDZ-UHFFFAOYSA-N
XLogP7.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.71
LogP ≤ 57.54
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 N,5-dimethylhexan-1-amine;18-oxooctadecanoic 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

7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
6-(methylamino)hexanoic acid
CID 4989372
16-methylheptadecanoic acid
CID 87200881
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid
CID 135241938
12,17-dimethyloctadecanoic acid
CID 123475021
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
12-methyltridecanal
CID 146297718

Frequently Asked Questions

What is the IUPAC name of N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid?
The IUPAC name of N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid (CID 177324861) is N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid.
What is the SMILES notation for N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid?
The canonical SMILES for N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid is CNCCCCC(C)C.O=CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid?
The InChIKey is GYIJDQBQOBZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3.C8H19N/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-8(2)6-4-5-7-9-3/h17H,1-16H2,(H,20,21);8-9H,4-7H2,1-3H3.
What are the key properties of N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid?
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid has a molecular weight of 427.71 g/mol, XLogP of 7.54, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid is sourced from PubChem (CID 177324861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).