(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid

C40H77NO3 — CID 155278641

IUPAC(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid
SMILESCCCCCCCCCCCCCCCC/C=C/C(CC(=O)NCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40(43)44)37-39(42)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,38H,3-32,34,36-37H2,1-2H3,(H,41,42)(H,43,44)/b35-33+
InChIKeyTUPLMZNAFGMGNY-LAPDZXRHSA-N
MW620.06 g/mol
LogP12.88
Rot. Bonds36

About (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid

(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid (PubChem CID 155278641) has the molecular formula C40H77NO3 and a molecular weight of 620.06 g/mol. Its IUPAC name is (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid
PubChem CID155278641
Molecular FormulaC40H77NO3
Molecular Weight620.06 g/mol
Exact Mass619.59
IUPAC Name(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid
SMILESCCCCCCCCCCCCCCCC/C=C/C(CC(=O)NCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40(43)44)37-39(42)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,38H,3-32,34,36-37H2,1-2H3,(H,41,42)(H,43,44)/b35-33+
InChIKeyTUPLMZNAFGMGNY-LAPDZXRHSA-N
XLogP12.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.06
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
CID 87965247
2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid
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2-tetradec-1-enylbutanedioic acid
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2-tetracos-1-enylbutanedioic acid
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2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
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azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
CID 162317914
CID 162317914
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid?
The IUPAC name of (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid (CID 155278641) is (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid.
What is the SMILES notation for (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid?
The canonical SMILES for (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid is CCCCCCCCCCCCCCCC/C=C/C(CC(=O)NCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid?
The InChIKey is TUPLMZNAFGMGNY-LAPDZXRHSA-N. The full InChI is InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40(43)44)37-39(42)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,38H,3-32,34,36-37H2,1-2H3,(H,41,42)(H,43,44)/b35-33+.
What are the key properties of (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid?
(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid has a molecular weight of 620.06 g/mol, XLogP of 12.88, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid is sourced from PubChem (CID 155278641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).