2-(prop-2-enoxymethyl)butane-1,1-diol

C8H16O3 — CID 19857415

IUPAC2-(prop-2-enoxymethyl)butane-1,1-diol
SMILESC=CCOCC(CC)C(O)O
InChIInChI=1S/C8H16O3/c1-3-5-11-6-7(4-2)8(9)10/h3,7-10H,1,4-6H2,2H3
InChIKeyWJVGRTGFFJDBII-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.53
Rot. Bonds6

About 2-(prop-2-enoxymethyl)butane-1,1-diol

2-(prop-2-enoxymethyl)butane-1,1-diol (PubChem CID 19857415) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-(prop-2-enoxymethyl)butane-1,1-diol.

Molecular Properties

Compound Name2-(prop-2-enoxymethyl)butane-1,1-diol
PubChem CID19857415
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-(prop-2-enoxymethyl)butane-1,1-diol
SMILESC=CCOCC(CC)C(O)O
InChIInChI=1S/C8H16O3/c1-3-5-11-6-7(4-2)8(9)10/h3,7-10H,1,4-6H2,2H3
InChIKeyWJVGRTGFFJDBII-UHFFFAOYSA-N
XLogP0.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)butane-1,1-diol?
The IUPAC name of 2-(prop-2-enoxymethyl)butane-1,1-diol (CID 19857415) is 2-(prop-2-enoxymethyl)butane-1,1-diol.
What is the SMILES notation for 2-(prop-2-enoxymethyl)butane-1,1-diol?
The canonical SMILES for 2-(prop-2-enoxymethyl)butane-1,1-diol is C=CCOCC(CC)C(O)O.
What is the InChIKey of 2-(prop-2-enoxymethyl)butane-1,1-diol?
The InChIKey is WJVGRTGFFJDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-5-11-6-7(4-2)8(9)10/h3,7-10H,1,4-6H2,2H3.
What are the key properties of 2-(prop-2-enoxymethyl)butane-1,1-diol?
2-(prop-2-enoxymethyl)butane-1,1-diol has a molecular weight of 160.21 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoxymethyl)butane-1,1-diol is sourced from PubChem (CID 19857415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).