1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid

C24H49NO5 — CID 87844912

IUPAC1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
SMILESCC(O)N(C(C)O)C(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(8)7(5(2)9)6(3)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6,8-10H,1-3H3/b10-9-;
InChIKeyQHLGNXJVPTVYEZ-KVVVOXFISA-N
MW431.66 g/mol
LogP5.41
Rot. Bonds18

About 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid

1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid (PubChem CID 87844912) has the molecular formula C24H49NO5 and a molecular weight of 431.66 g/mol. Its IUPAC name is 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
PubChem CID87844912
Molecular FormulaC24H49NO5
Molecular Weight431.66 g/mol
Exact Mass431.36
IUPAC Name1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
SMILESCC(O)N(C(C)O)C(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(8)7(5(2)9)6(3)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6,8-10H,1-3H3/b10-9-;
InChIKeyQHLGNXJVPTVYEZ-KVVVOXFISA-N
XLogP5.41
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[bis(1-hydroxyethyl)amino]ethanol;tetradecanoic acid
CID 87531971
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-hexadec-8-enoic acid
CID 6430788
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
The IUPAC name of 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid (CID 87844912) is 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid is CC(O)N(C(C)O)C(C)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
The InChIKey is QHLGNXJVPTVYEZ-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(8)7(5(2)9)6(3)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-6,8-10H,1-3H3/b10-9-;.
What are the key properties of 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid?
1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid has a molecular weight of 431.66 g/mol, XLogP of 5.41, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 87844912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).