(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid

C17H31NO3 — CID 177410422

IUPAC(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
SMILESCCCCCC/C=C\CC(CC(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C17H31NO3/c1-4-7-8-9-10-11-12-13-15(14-16(19)20)17(21)18(5-2)6-3/h11-12,15H,4-10,13-14H2,1-3H3,(H,19,20)/b12-11-
InChIKeyQZDGXJFLWWOFJE-QXMHVHEDSA-N
MW297.44 g/mol
LogP3.86
Rot. Bonds12

About (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid

(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid (PubChem CID 177410422) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid.

Molecular Properties

Compound Name(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
PubChem CID177410422
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
SMILESCCCCCC/C=C\CC(CC(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C17H31NO3/c1-4-7-8-9-10-11-12-13-15(14-16(19)20)17(21)18(5-2)6-3/h11-12,15H,4-10,13-14H2,1-3H3,(H,19,20)/b12-11-
InChIKeyQZDGXJFLWWOFJE-QXMHVHEDSA-N
XLogP3.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
CID 170844575
CID 170844575
N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
CID 91497210
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
3-hydroxytetradec-5-enoic acid
CID 73443469
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038
2-[(2E,4E)-undeca-2,4-dienyl]butanedioic acid
CID 101278080
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-dodec-6-enylbutanedioic acid
CID 174779156

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid?
The IUPAC name of (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid (CID 177410422) is (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid.
What is the SMILES notation for (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid?
The canonical SMILES for (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid is CCCCCC/C=C\CC(CC(=O)O)C(=O)N(CC)CC.
What is the InChIKey of (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid?
The InChIKey is QZDGXJFLWWOFJE-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-7-8-9-10-11-12-13-15(14-16(19)20)17(21)18(5-2)6-3/h11-12,15H,4-10,13-14H2,1-3H3,(H,19,20)/b12-11-.
What are the key properties of (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid?
(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(diethylcarbamoyl)dodec-5-enoic acid is sourced from PubChem (CID 177410422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).