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

C9H18O3 — CID 139805885

IUPAC2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol
SMILESC=CCOCC(C)(CO)CCO
InChIInChI=1S/C9H18O3/c1-3-6-12-8-9(2,7-11)4-5-10/h3,10-11H,1,4-8H2,2H3
InChIKeyFGGULQUQGDNYRT-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.57
Rot. Bonds7

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

2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol (PubChem CID 139805885) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol
PubChem CID139805885
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol
SMILESC=CCOCC(C)(CO)CCO
InChIInChI=1S/C9H18O3/c1-3-6-12-8-9(2,7-11)4-5-10/h3,10-11H,1,4-8H2,2H3
InChIKeyFGGULQUQGDNYRT-UHFFFAOYSA-N
XLogP0.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.57
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

3-(2-hydroxyethyl)-3-(prop-2-enoxymethyl)pentane-1,5-diol
CID 101473517
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690
2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]methyl]-3-prop-2-enoxypropoxy]methyl]propane-1,3-diol
CID 170562720
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
(2S)-2-ethyl-2-methylbutane-1,4-diol
CID 89138945
2-hydroperoxy-2-methyl-4-prop-2-enoxybutan-1-ol
CID 101482097
6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
CID 87260134
2-ethyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)butan-1-ol
CID 155242968
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-[2-methyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]undecane
CID 11115003
2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 161328567
2-[2-[2-(hydroxymethyl)-3-methanidyloxy-2-methylpropoxy]ethoxymethyl]-3-methanidyloxy-2-methylpropan-1-ol;methane;bis(rutherfordium)
CID 161265782

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol?
The IUPAC name of 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol (CID 139805885) is 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol?
The canonical SMILES for 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol is C=CCOCC(C)(CO)CCO.
What is the InChIKey of 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol?
The InChIKey is FGGULQUQGDNYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-6-12-8-9(2,7-11)4-5-10/h3,10-11H,1,4-8H2,2H3.
What are the key properties of 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol?
2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol has a molecular weight of 174.24 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol is sourced from PubChem (CID 139805885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).