3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol

C22H45NO2 — CID 88816116

IUPAC3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol
SMILESCCCCCCCC/C=C\CCCCC(CCO)CC(CN)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(15-17-24)19-22(20-23)16-18-25/h9-10,21-22,24-25H,2-8,11-20,23H2,1H3/b10-9-
InChIKeyAESRZMYZAYNDMB-KTKRTIGZSA-N
MW355.61 g/mol
LogP5.20
Rot. Bonds19

About 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol

3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol (PubChem CID 88816116) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol.

Molecular Properties

Compound Name3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol
PubChem CID88816116
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol
SMILESCCCCCCCC/C=C\CCCCC(CCO)CC(CN)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(15-17-24)19-22(20-23)16-18-25/h9-10,21-22,24-25H,2-8,11-20,23H2,1H3/b10-9-
InChIKeyAESRZMYZAYNDMB-KTKRTIGZSA-N
XLogP5.20
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 ≤ 55.20
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-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol?
The IUPAC name of 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol (CID 88816116) is 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol.
What is the SMILES notation for 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol?
The canonical SMILES for 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol is CCCCCCCC/C=C\CCCCC(CCO)CC(CN)CCO.
What is the InChIKey of 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol?
The InChIKey is AESRZMYZAYNDMB-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(15-17-24)19-22(20-23)16-18-25/h9-10,21-22,24-25H,2-8,11-20,23H2,1H3/b10-9-.
What are the key properties of 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol?
3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol has a molecular weight of 355.61 g/mol, XLogP of 5.20, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-[(Z)-tetradec-5-enyl]heptane-1,7-diol is sourced from PubChem (CID 88816116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).