3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol

C21H42O3 — CID 20750570

IUPAC3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol
SMILESC=CCOCC(CCO)COCCCCCCCCCCCCC
InChIInChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-20-21(15-16-22)19-23-17-4-2/h4,21-22H,2-3,5-20H2,1H3
InChIKeyWESQUMBSAUZECR-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.52
Rot. Bonds20

About 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol

3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol (PubChem CID 20750570) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol.

Molecular Properties

Compound Name3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol
PubChem CID20750570
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol
SMILESC=CCOCC(CCO)COCCCCCCCCCCCCC
InChIInChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-20-21(15-16-22)19-23-17-4-2/h4,21-22H,2-3,5-20H2,1H3
InChIKeyWESQUMBSAUZECR-UHFFFAOYSA-N
XLogP5.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.52
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 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol?
The IUPAC name of 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol (CID 20750570) is 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol.
What is the SMILES notation for 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol?
The canonical SMILES for 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol is C=CCOCC(CCO)COCCCCCCCCCCCCC.
What is the InChIKey of 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol?
The InChIKey is WESQUMBSAUZECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-20-21(15-16-22)19-23-17-4-2/h4,21-22H,2-3,5-20H2,1H3.
What are the key properties of 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol?
3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol has a molecular weight of 342.56 g/mol, XLogP of 5.52, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoxymethyl)-4-tridecoxybutan-1-ol is sourced from PubChem (CID 20750570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).