3-(17-aminoheptadec-8-enyl)pentane-1,5-diol

C22H45NO2 — CID 53431059

IUPAC3-(17-aminoheptadec-8-enyl)pentane-1,5-diol
SMILESNCCCCCCCCC=CCCCCCCCC(CCO)CCO
InChIInChI=1S/C22H45NO2/c23-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(17-20-24)18-21-25/h1-2,22,24-25H,3-21,23H2
InChIKeyOTJOUXSQICLKSF-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.34
Rot. Bonds20

About 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol

3-(17-aminoheptadec-8-enyl)pentane-1,5-diol (PubChem CID 53431059) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-(17-aminoheptadec-8-enyl)pentane-1,5-diol
PubChem CID53431059
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name3-(17-aminoheptadec-8-enyl)pentane-1,5-diol
SMILESNCCCCCCCCC=CCCCCCCCC(CCO)CCO
InChIInChI=1S/C22H45NO2/c23-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(17-20-24)18-21-25/h1-2,22,24-25H,3-21,23H2
InChIKeyOTJOUXSQICLKSF-UHFFFAOYSA-N
XLogP5.34
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.34
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-Hydroxyethyl)oleylamine
CID 129722490
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
3-Amino-3-octadec-9-en-2-ylpentane-1,5-diol
CID 54328395
3-(Aminomethyl)nonadec-10-en-1-ol
CID 54391773
3-Amino-3-heptadec-8-enylpentane-1,5-diol
CID 54405405
3-Amino-4-hexadec-7-enylhexane-1,6-diol
CID 57070237
1-Amino-5-cyclohex-2-en-1-yl-4,6-dimethylheptan-1-ol
CID 67554809

Frequently Asked Questions

What is the IUPAC name of 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol?
The IUPAC name of 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol (CID 53431059) is 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol.
What is the SMILES notation for 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol?
The canonical SMILES for 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol is NCCCCCCCCC=CCCCCCCCC(CCO)CCO.
What is the InChIKey of 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol?
The InChIKey is OTJOUXSQICLKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c23-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(17-20-24)18-21-25/h1-2,22,24-25H,3-21,23H2.
What are the key properties of 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol?
3-(17-aminoheptadec-8-enyl)pentane-1,5-diol has a molecular weight of 355.61 g/mol, XLogP of 5.34, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(17-aminoheptadec-8-enyl)pentane-1,5-diol is sourced from PubChem (CID 53431059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).