3-amino-5-(4-octylphenyl)pentanoic acid

C19H31NO2 — CID 10149595

IUPAC3-amino-5-(4-octylphenyl)pentanoic acid
SMILESCCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)22/h9-12,18H,2-8,13-15,20H2,1H3,(H,21,22)
InChIKeyUDEAYIGFOWYIGY-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.32
Rot. Bonds12

About 3-amino-5-(4-octylphenyl)pentanoic acid

3-amino-5-(4-octylphenyl)pentanoic acid (PubChem CID 10149595) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 3-amino-5-(4-octylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-amino-5-(4-octylphenyl)pentanoic acid
PubChem CID10149595
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name3-amino-5-(4-octylphenyl)pentanoic acid
SMILESCCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)22/h9-12,18H,2-8,13-15,20H2,1H3,(H,21,22)
InChIKeyUDEAYIGFOWYIGY-UHFFFAOYSA-N
XLogP4.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-octylphenyl)pentanoic acid?
The IUPAC name of 3-amino-5-(4-octylphenyl)pentanoic acid (CID 10149595) is 3-amino-5-(4-octylphenyl)pentanoic acid.
What is the SMILES notation for 3-amino-5-(4-octylphenyl)pentanoic acid?
The canonical SMILES for 3-amino-5-(4-octylphenyl)pentanoic acid is CCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-5-(4-octylphenyl)pentanoic acid?
The InChIKey is UDEAYIGFOWYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)22/h9-12,18H,2-8,13-15,20H2,1H3,(H,21,22).
What are the key properties of 3-amino-5-(4-octylphenyl)pentanoic acid?
3-amino-5-(4-octylphenyl)pentanoic acid has a molecular weight of 305.46 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-octylphenyl)pentanoic acid is sourced from PubChem (CID 10149595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).