4-aminooctadecanoic acid

C18H37NO2 — CID 154390224

IUPAC4-aminooctadecanoic acid
SMILESCCCCCCCCCCCCCCC(N)CCC(=O)O
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)
InChIKeyUKGQPICEWOJQIO-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.27
Rot. Bonds16

About 4-aminooctadecanoic acid

4-aminooctadecanoic acid (PubChem CID 154390224) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 4-aminooctadecanoic acid.

Molecular Properties

Compound Name4-aminooctadecanoic acid
PubChem CID154390224
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name4-aminooctadecanoic acid
SMILESCCCCCCCCCCCCCCC(N)CCC(=O)O
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21)
InChIKeyUKGQPICEWOJQIO-UHFFFAOYSA-N
XLogP5.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-aminoicosanoic acid
CID 57269724
9-aminopentadecanoic acid
CID 87304604
7-aminoundecanoic acid
CID 87457372
acetic acid;heptatriacontan-19-amine
CID 173373447
11-aminotetradecanoic acid
CID 87305919
4-decyl-11-pentylnonadecanoic acid
CID 57279723
3-aminononanoic acid
CID 2832746
4,9-diaminononanoic acid
CID 88791042
6,12-diaminoheptadecanedioic acid
CID 23455605
4-hydroxyhexadecanoic acid
CID 5282904
4-methyltetradecanoic acid
CID 23454322
pentacosan-7-amine
CID 88938409

Frequently Asked Questions

What is the IUPAC name of 4-aminooctadecanoic acid?
The IUPAC name of 4-aminooctadecanoic acid (CID 154390224) is 4-aminooctadecanoic acid.
What is the SMILES notation for 4-aminooctadecanoic acid?
The canonical SMILES for 4-aminooctadecanoic acid is CCCCCCCCCCCCCCC(N)CCC(=O)O.
What is the InChIKey of 4-aminooctadecanoic acid?
The InChIKey is UKGQPICEWOJQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h17H,2-16,19H2,1H3,(H,20,21).
What are the key properties of 4-aminooctadecanoic acid?
4-aminooctadecanoic acid has a molecular weight of 299.50 g/mol, XLogP of 5.27, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooctadecanoic acid is sourced from PubChem (CID 154390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).