2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol

C28H55NO — CID 155275750

IUPAC2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCCCCCCC
InChIInChI=1S/C28H55NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-29(27-28-30)25-23-21-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-28H2,1-2H3/b12-11-,15-14-
InChIKeyBDDLSTKSJORJSU-HDXUUTQWSA-N
MW421.75 g/mol
LogP8.45
Rot. Bonds24

About 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol

2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol (PubChem CID 155275750) has the molecular formula C28H55NO and a molecular weight of 421.75 g/mol. Its IUPAC name is 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol.

Molecular Properties

Compound Name2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
PubChem CID155275750
Molecular FormulaC28H55NO
Molecular Weight421.75 g/mol
Exact Mass421.43
IUPAC Name2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCCCCCCC
InChIInChI=1S/C28H55NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-29(27-28-30)25-23-21-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-28H2,1-2H3/b12-11-,15-14-
InChIKeyBDDLSTKSJORJSU-HDXUUTQWSA-N
XLogP8.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 58.45
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'}

Analyze 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol with MolForge

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Related Compounds

2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
CID 173340696
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
CID 164814017
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 6441715
2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455046
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549

Frequently Asked Questions

What is the IUPAC name of 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol?
The IUPAC name of 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol (CID 155275750) is 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol.
What is the SMILES notation for 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol?
The canonical SMILES for 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol is CCCCC/C=C\C/C=C\CCCCCCCCN(CCO)CCCCCCCC.
What is the InChIKey of 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol?
The InChIKey is BDDLSTKSJORJSU-HDXUUTQWSA-N. The full InChI is InChI=1S/C28H55NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-29(27-28-30)25-23-21-10-8-6-4-2/h11-12,14-15,30H,3-10,13,16-28H2,1-2H3/b12-11-,15-14-.
What are the key properties of 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol?
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol has a molecular weight of 421.75 g/mol, XLogP of 8.45, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol is sourced from PubChem (CID 155275750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).