2-(3-amino-3-oxopropyl)heptadecanoic acid

C20H39NO3 — CID 174561559

IUPAC2-(3-amino-3-oxopropyl)heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCC(N)=O)C(=O)O
InChIInChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20(23)24)16-17-19(21)22/h18H,2-17H2,1H3,(H2,21,22)(H,23,24)
InChIKeyHSDPSSRFQXGRST-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.43
Rot. Bonds18

About 2-(3-amino-3-oxopropyl)heptadecanoic acid

2-(3-amino-3-oxopropyl)heptadecanoic acid (PubChem CID 174561559) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)heptadecanoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)heptadecanoic acid
PubChem CID174561559
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name2-(3-amino-3-oxopropyl)heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CCC(N)=O)C(=O)O
InChIInChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20(23)24)16-17-19(21)22/h18H,2-17H2,1H3,(H2,21,22)(H,23,24)
InChIKeyHSDPSSRFQXGRST-UHFFFAOYSA-N
XLogP5.43
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.43
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

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-heptylpentanedioic acid
CID 18353896

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)heptadecanoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)heptadecanoic acid (CID 174561559) is 2-(3-amino-3-oxopropyl)heptadecanoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)heptadecanoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)heptadecanoic acid is CCCCCCCCCCCCCCCC(CCC(N)=O)C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)heptadecanoic acid?
The InChIKey is HSDPSSRFQXGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20(23)24)16-17-19(21)22/h18H,2-17H2,1H3,(H2,21,22)(H,23,24).
What are the key properties of 2-(3-amino-3-oxopropyl)heptadecanoic acid?
2-(3-amino-3-oxopropyl)heptadecanoic acid has a molecular weight of 341.54 g/mol, XLogP of 5.43, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)heptadecanoic acid is sourced from PubChem (CID 174561559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).