3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol

C24H49NO2 — CID 57352727

IUPAC3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol
SMILESCCNCCCCCCCCC=CCCCCCCCC(CCO)CCO
InChIInChI=1S/C24H49NO2/c1-2-25-21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(19-22-26)20-23-27/h3-4,24-27H,2,5-23H2,1H3
InChIKeyULRAIKDIMQVKSF-UHFFFAOYSA-N
MW383.66 g/mol
LogP5.99
Rot. Bonds22

About 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol

3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol (PubChem CID 57352727) has the molecular formula C24H49NO2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol
PubChem CID57352727
Molecular FormulaC24H49NO2
Molecular Weight383.66 g/mol
Exact Mass383.38
IUPAC Name3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol
SMILESCCNCCCCCCCCC=CCCCCCCCC(CCO)CCO
InChIInChI=1S/C24H49NO2/c1-2-25-21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(19-22-26)20-23-27/h3-4,24-27H,2,5-23H2,1H3
InChIKeyULRAIKDIMQVKSF-UHFFFAOYSA-N
XLogP5.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.99
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

2-Methyl-14-(prop-2-enylamino)tetradecan-1-ol
CID 101801960
3-(17-Aminoheptadec-8-enyl)pentane-1,5-diol
CID 53431059
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
3-[[2-(2-Hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol
CID 54353200
3-(Aminomethyl)nonadec-10-en-1-ol
CID 54391773
3-Amino-4-hexadec-7-enylhexane-1,6-diol
CID 57070237
3-Ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
CID 57269663
3-[[8-[(1R)-6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58581946
3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58823253
(1S)-1-[4-(butylaminomethyl)cyclohexyl]-3-(5-ethylcyclohexen-1-yl)propan-1-ol
CID 70325306
1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
CID 70886588

Frequently Asked Questions

What is the IUPAC name of 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol?
The IUPAC name of 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol (CID 57352727) is 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol?
The canonical SMILES for 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol is CCNCCCCCCCCC=CCCCCCCCC(CCO)CCO.
What is the InChIKey of 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol?
The InChIKey is ULRAIKDIMQVKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO2/c1-2-25-21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(19-22-26)20-23-27/h3-4,24-27H,2,5-23H2,1H3.
What are the key properties of 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol?
3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol has a molecular weight of 383.66 g/mol, XLogP of 5.99, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-(ethylamino)heptadec-8-enyl]pentane-1,5-diol is sourced from PubChem (CID 57352727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).