3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol

C27H55NO2 — CID 87169452

IUPAC3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCNC(CCO)CCO
InChIInChI=1S/C27H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-27(22-25-29)23-26-30/h9-10,27-30H,2-8,11-26H2,1H3/b10-9-
InChIKeyFKLGIERFHCSQHV-KTKRTIGZSA-N
MW425.74 g/mol
LogP7.31
Rot. Bonds25

About 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol

3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol (PubChem CID 87169452) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol.

Molecular Properties

Compound Name3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol
PubChem CID87169452
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC Name3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCNC(CCO)CCO
InChIInChI=1S/C27H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-27(22-25-29)23-26-30/h9-10,27-30H,2-8,11-26H2,1H3/b10-9-
InChIKeyFKLGIERFHCSQHV-KTKRTIGZSA-N
XLogP7.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 57.31
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-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol?
The IUPAC name of 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol (CID 87169452) is 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol.
What is the SMILES notation for 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol?
The canonical SMILES for 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol is CCCCCCCC/C=C\CCCCCCCCCCCCNC(CCO)CCO.
What is the InChIKey of 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol?
The InChIKey is FKLGIERFHCSQHV-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H55NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-27(22-25-29)23-26-30/h9-10,27-30H,2-8,11-26H2,1H3/b10-9-.
What are the key properties of 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol?
3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol has a molecular weight of 425.74 g/mol, XLogP of 7.31, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-docos-13-enyl]amino]pentane-1,5-diol is sourced from PubChem (CID 87169452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).