2-(prop-2-enoxymethyl)butane-1,4-diol

C8H16O3 — CID 141296364

IUPAC2-(prop-2-enoxymethyl)butane-1,4-diol
SMILESC=CCOCC(CO)CCO
InChIInChI=1S/C8H16O3/c1-2-5-11-7-8(6-10)3-4-9/h2,8-10H,1,3-7H2
InChIKeyBENXZRICPXOLKV-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.18
Rot. Bonds7

About 2-(prop-2-enoxymethyl)butane-1,4-diol

2-(prop-2-enoxymethyl)butane-1,4-diol (PubChem CID 141296364) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-(prop-2-enoxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(prop-2-enoxymethyl)butane-1,4-diol
PubChem CID141296364
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-(prop-2-enoxymethyl)butane-1,4-diol
SMILESC=CCOCC(CO)CCO
InChIInChI=1S/C8H16O3/c1-2-5-11-7-8(6-10)3-4-9/h2,8-10H,1,3-7H2
InChIKeyBENXZRICPXOLKV-UHFFFAOYSA-N
XLogP0.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.18
H-Bond Donors ≤ 52
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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Related Compounds

methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol
CID 146489799
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
butane-1,3-diol;3-prop-2-enoxyprop-1-ene
CID 22165027
sodium;hydride;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 173191525
2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol
CID 147977008
2-[2-(prop-2-enoxymethyl)prop-2-enyl]propane-1,3-diol
CID 88611425
2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propane-1,3-diol
CID 122377868
CID 174331944
CID 174331944
(2R,3S)-3,4-bis(prop-2-enoxy)butane-1,2-diol
CID 87506551
2-(2-hydroxy-3-prop-2-enoxypropoxy)propane-1,3-diol
CID 129166429
3-(prop-2-enoxymethyl)heptane
CID 3530837

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoxymethyl)butane-1,4-diol?
The IUPAC name of 2-(prop-2-enoxymethyl)butane-1,4-diol (CID 141296364) is 2-(prop-2-enoxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-(prop-2-enoxymethyl)butane-1,4-diol?
The canonical SMILES for 2-(prop-2-enoxymethyl)butane-1,4-diol is C=CCOCC(CO)CCO.
What is the InChIKey of 2-(prop-2-enoxymethyl)butane-1,4-diol?
The InChIKey is BENXZRICPXOLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-5-11-7-8(6-10)3-4-9/h2,8-10H,1,3-7H2.
What are the key properties of 2-(prop-2-enoxymethyl)butane-1,4-diol?
2-(prop-2-enoxymethyl)butane-1,4-diol has a molecular weight of 160.21 g/mol, XLogP of 0.18, 7 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-1,4-diol is sourced from PubChem (CID 141296364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).