2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol

C15H29NO5 — CID 138549819

IUPAC2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol
SMILESC=CC(=C)CCCCOCC(O)CNC(CO)(CO)CO
InChIInChI=1S/C15H29NO5/c1-3-13(2)6-4-5-7-21-9-14(20)8-16-15(10-17,11-18)12-19/h3,14,16-20H,1-2,4-12H2
InChIKeyQCFADXGLACQMMF-UHFFFAOYSA-N
MW303.40 g/mol
LogP-0.42
Rot. Bonds14

About 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol

2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol (PubChem CID 138549819) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol
PubChem CID138549819
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol
SMILESC=CC(=C)CCCCOCC(O)CNC(CO)(CO)CO
InChIInChI=1S/C15H29NO5/c1-3-13(2)6-4-5-7-21-9-14(20)8-16-15(10-17,11-18)12-19/h3,14,16-20H,1-2,4-12H2
InChIKeyQCFADXGLACQMMF-UHFFFAOYSA-N
XLogP-0.42
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol (CID 138549819) is 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol is C=CC(=C)CCCCOCC(O)CNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol?
The InChIKey is QCFADXGLACQMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5/c1-3-13(2)6-4-5-7-21-9-14(20)8-16-15(10-17,11-18)12-19/h3,14,16-20H,1-2,4-12H2.
What are the key properties of 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol has a molecular weight of 303.40 g/mol, XLogP of -0.42, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol is sourced from PubChem (CID 138549819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).