3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol

C22H45NO2 — CID 22492813

IUPAC3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C/CCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23,18-20-24)19-21-25/h9-10,24-25H,2-8,11-21,23H2,1H3/b10-9+
InChIKeyVQIHNLXZNJWIQZ-MDZDMXLPSA-N
MW355.61 g/mol
LogP5.49
Rot. Bonds19

About 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol

3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol (PubChem CID 22492813) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
PubChem CID22492813
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C/CCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23,18-20-24)19-21-25/h9-10,24-25H,2-8,11-21,23H2,1H3/b10-9+
InChIKeyVQIHNLXZNJWIQZ-MDZDMXLPSA-N
XLogP5.49
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol?
The IUPAC name of 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol (CID 22492813) is 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol?
The canonical SMILES for 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol is CCCCCCCC/C=C/CCCCCCCC(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol?
The InChIKey is VQIHNLXZNJWIQZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23,18-20-24)19-21-25/h9-10,24-25H,2-8,11-21,23H2,1H3/b10-9+.
What are the key properties of 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol?
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol has a molecular weight of 355.61 g/mol, XLogP of 5.49, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol is sourced from PubChem (CID 22492813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).