2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol

C20H40O3 — CID 20750563

IUPAC2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol
SMILESC=CCOCC(CO)COCCCCCCCCCCCCC
InChIInChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-23-19-20(17-21)18-22-15-4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKeyWUTCHOSSUKLUFD-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.13
Rot. Bonds19

About 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol

2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol (PubChem CID 20750563) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol.

Molecular Properties

Compound Name2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol
PubChem CID20750563
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol
SMILESC=CCOCC(CO)COCCCCCCCCCCCCC
InChIInChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-23-19-20(17-21)18-22-15-4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKeyWUTCHOSSUKLUFD-UHFFFAOYSA-N
XLogP5.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
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 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol?
The IUPAC name of 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol (CID 20750563) is 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol.
What is the SMILES notation for 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol?
The canonical SMILES for 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol is C=CCOCC(CO)COCCCCCCCCCCCCC.
What is the InChIKey of 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol?
The InChIKey is WUTCHOSSUKLUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-23-19-20(17-21)18-22-15-4-2/h4,20-21H,2-3,5-19H2,1H3.
What are the key properties of 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol?
2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol has a molecular weight of 328.54 g/mol, XLogP of 5.13, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoxymethyl)-3-tridecoxypropan-1-ol is sourced from PubChem (CID 20750563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).