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

C22H45NO2 — CID 86739701

IUPAC3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol
SMILESNCCCCCCCC/C=C\CCCCCCCC(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/b2-1-
InChIKeyOTJOUXSQICLKSF-UPHRSURJSA-N
MW355.61 g/mol
LogP5.34
Rot. Bonds20

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

3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol (PubChem CID 86739701) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol
PubChem CID86739701
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol
SMILESNCCCCCCCC/C=C\CCCCCCCC(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/b2-1-
InChIKeyOTJOUXSQICLKSF-UPHRSURJSA-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

3-octadec-9-enylpentane-1,5-diol
CID 91381537
(Z)-10-aminodec-5-en-1-ol
CID 10910016
tetradec-7-ene-1,14-diamine
CID 91430908
(Z)-20-methylhenicos-9-en-1-amine
CID 139899132
22-methyltricos-13-en-1-amine
CID 172998015
(E)-dec-1-ene-1,10-diamine
CID 87528471
(E)-2-(aminomethyl)undec-7-en-1-ol
CID 145001245
(5S,9S)-1,5,9,13-tetraamino-7-[(Z)-17-aminoheptadec-8-enyl]-7-[(2S)-2,6-diaminohexanoyl]tridecane-6,8-dione
CID 175946141
(Z)-tetradec-7-en-1-amine
CID 10680019
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
(Z)-hexacos-9-en-1-amine
CID 139899136
3-octyltridecan-1-ol
CID 13109029

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol?
The IUPAC name of 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol (CID 86739701) is 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol?
The canonical SMILES for 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol is NCCCCCCCC/C=C\CCCCCCCC(CCO)CCO.
What is the InChIKey of 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol?
The InChIKey is OTJOUXSQICLKSF-UPHRSURJSA-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/b2-1-.
What are the key properties of 3-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol?
3-[(Z)-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-[(Z)-17-aminoheptadec-8-enyl]pentane-1,5-diol is sourced from PubChem (CID 86739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).