(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol

C42H83NO3 — CID 87840086

IUPAC(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCO
InChIInChI=1S/C22H42O2.C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h9-10H,2-8,11-21H2,1H3,(H,23,24);9-10,21-22H,2-8,11-20H2,1H3/b2*10-9-
InChIKeyDOPSVNWYPIJEAG-QZOPMXJLSA-N
MW650.13 g/mol
LogP13.27
Rot. Bonds37

About (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol

(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol (PubChem CID 87840086) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol.

Molecular Properties

Compound Name(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
PubChem CID87840086
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC Name(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCO
InChIInChI=1S/C22H42O2.C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h9-10H,2-8,11-21H2,1H3,(H,23,24);9-10,21-22H,2-8,11-20H2,1H3/b2*10-9-
InChIKeyDOPSVNWYPIJEAG-QZOPMXJLSA-N
XLogP13.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 513.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
N'-(2-aminoethyl)ethane-1,2-diamine;(Z)-octadec-9-enoic acid
CID 6441410
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
2-(2-hydroxyethylamino)ethanol;3-(tetradecylamino)propanoic acid
CID 6455032
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469

Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol?
The IUPAC name of (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol (CID 87840086) is (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol.
What is the SMILES notation for (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol?
The canonical SMILES for (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCNCCO.
What is the InChIKey of (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol?
The InChIKey is DOPSVNWYPIJEAG-QZOPMXJLSA-N. The full InChI is InChI=1S/C22H42O2.C20H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22/h9-10H,2-8,11-21H2,1H3,(H,23,24);9-10,21-22H,2-8,11-20H2,1H3/b2*10-9-.
What are the key properties of (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol?
(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol has a molecular weight of 650.13 g/mol, XLogP of 13.27, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol is sourced from PubChem (CID 87840086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).