2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol

C20H41NO2 — CID 134360654

IUPAC2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(O)O
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h9-10,20-23H,2-8,11-19H2,1H3/b10-9-
InChIKeyYTLXTTVKZCUYGL-KTKRTIGZSA-N
MW327.55 g/mol
LogP4.92
Rot. Bonds18

About 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol

2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol (PubChem CID 134360654) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
PubChem CID134360654
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(O)O
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h9-10,20-23H,2-8,11-19H2,1H3/b10-9-
InChIKeyYTLXTTVKZCUYGL-KTKRTIGZSA-N
XLogP4.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
3-(octadec-9-enylamino)propane-1,2-diol
CID 76749826
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
[[(Z)-octadec-9-enyl]amino]methanol
CID 143220768
2-[[(Z)-nonadec-10-enyl]amino]ethane-1,1-diol;2-tetradecoxyethyl dihydrogen phosphate
CID 88516836
(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
N-(2-methylpropyl)undec-3-en-1-amine
CID 79599551

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol?
The IUPAC name of 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol (CID 134360654) is 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol.
What is the SMILES notation for 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol?
The canonical SMILES for 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol is CCCCCCCC/C=C\CCCCCCCCNCC(O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol?
The InChIKey is YTLXTTVKZCUYGL-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h9-10,20-23H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol?
2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol has a molecular weight of 327.55 g/mol, XLogP of 4.92, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol is sourced from PubChem (CID 134360654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).