3-amino-5-tetradecylhenicosan-4-one

C35H71NO — CID 18787701

IUPAC3-amino-5-tetradecylhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)C(N)CC
InChIInChI=1S/C35H71NO/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-33(35(37)34(36)6-3)31-29-27-25-23-21-18-16-14-12-10-8-5-2/h33-34H,4-32,36H2,1-3H3
InChIKeyGJYOTXYDAOXYPJ-UHFFFAOYSA-N
MW521.96 g/mol
LogP11.87
Rot. Bonds31

About 3-amino-5-tetradecylhenicosan-4-one

3-amino-5-tetradecylhenicosan-4-one (PubChem CID 18787701) has the molecular formula C35H71NO and a molecular weight of 521.96 g/mol. Its IUPAC name is 3-amino-5-tetradecylhenicosan-4-one.

Molecular Properties

Compound Name3-amino-5-tetradecylhenicosan-4-one
PubChem CID18787701
Molecular FormulaC35H71NO
Molecular Weight521.96 g/mol
Exact Mass521.55
IUPAC Name3-amino-5-tetradecylhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)C(N)CC
InChIInChI=1S/C35H71NO/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-33(35(37)34(36)6-3)31-29-27-25-23-21-18-16-14-12-10-8-5-2/h33-34H,4-32,36H2,1-3H3
InChIKeyGJYOTXYDAOXYPJ-UHFFFAOYSA-N
XLogP11.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-butyl-2-methyldecan-3-one
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(3S)-3-amino-5-hexyl-1-phenyldodecan-4-one
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CID 19104479
2-hexyloctanamide
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7,10-diethylhexadecane-8,9-dione
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2-dodecylnonadecanamide
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CID 174462460

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-tetradecylhenicosan-4-one?
The IUPAC name of 3-amino-5-tetradecylhenicosan-4-one (CID 18787701) is 3-amino-5-tetradecylhenicosan-4-one.
What is the SMILES notation for 3-amino-5-tetradecylhenicosan-4-one?
The canonical SMILES for 3-amino-5-tetradecylhenicosan-4-one is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)C(N)CC.
What is the InChIKey of 3-amino-5-tetradecylhenicosan-4-one?
The InChIKey is GJYOTXYDAOXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71NO/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-33(35(37)34(36)6-3)31-29-27-25-23-21-18-16-14-12-10-8-5-2/h33-34H,4-32,36H2,1-3H3.
What are the key properties of 3-amino-5-tetradecylhenicosan-4-one?
3-amino-5-tetradecylhenicosan-4-one has a molecular weight of 521.96 g/mol, XLogP of 11.87, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-tetradecylhenicosan-4-one is sourced from PubChem (CID 18787701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).