(Z)-18-(diethylamino)octadec-9-enoic acid

C22H43NO2 — CID 87447290

IUPAC(Z)-18-(diethylamino)octadec-9-enoic acid
SMILESCCN(CC)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C22H43NO2/c1-3-23(4-2)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)25/h5-6H,3-4,7-21H2,1-2H3,(H,24,25)/b6-5-
InChIKeyFIRPDJVBWJHXJE-WAYWQWQTSA-N
MW353.59 g/mol
LogP6.43
Rot. Bonds19

About (Z)-18-(diethylamino)octadec-9-enoic acid

(Z)-18-(diethylamino)octadec-9-enoic acid (PubChem CID 87447290) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is (Z)-18-(diethylamino)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-18-(diethylamino)octadec-9-enoic acid
PubChem CID87447290
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name(Z)-18-(diethylamino)octadec-9-enoic acid
SMILESCCN(CC)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C22H43NO2/c1-3-23(4-2)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)25/h5-6H,3-4,7-21H2,1-2H3,(H,24,25)/b6-5-
InChIKeyFIRPDJVBWJHXJE-WAYWQWQTSA-N
XLogP6.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.43
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

3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid
CID 171721083
N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 173189285
N,N-dipropylpropan-1-amine;(Z)-octadec-9-enoic acid
CID 173188993
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-nonadec-14-enoic acid
CID 101410255
docos-13-enoic acid
CID 173024393

Frequently Asked Questions

What is the IUPAC name of (Z)-18-(diethylamino)octadec-9-enoic acid?
The IUPAC name of (Z)-18-(diethylamino)octadec-9-enoic acid (CID 87447290) is (Z)-18-(diethylamino)octadec-9-enoic acid.
What is the SMILES notation for (Z)-18-(diethylamino)octadec-9-enoic acid?
The canonical SMILES for (Z)-18-(diethylamino)octadec-9-enoic acid is CCN(CC)CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-18-(diethylamino)octadec-9-enoic acid?
The InChIKey is FIRPDJVBWJHXJE-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-23(4-2)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22(24)25/h5-6H,3-4,7-21H2,1-2H3,(H,24,25)/b6-5-.
What are the key properties of (Z)-18-(diethylamino)octadec-9-enoic acid?
(Z)-18-(diethylamino)octadec-9-enoic acid has a molecular weight of 353.59 g/mol, XLogP of 6.43, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-(diethylamino)octadec-9-enoic acid is sourced from PubChem (CID 87447290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).