2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol

C9H18O3 — CID 87261252

IUPAC2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol
SMILESC=CCC(CO)(CO)C(C)CO
InChIInChI=1S/C9H18O3/c1-3-4-9(6-11,7-12)8(2)5-10/h3,8,10-12H,1,4-7H2,2H3
InChIKeyXPXAJEQXIZFPQU-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.16
Rot. Bonds6

About 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol

2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol (PubChem CID 87261252) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol
PubChem CID87261252
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol
SMILESC=CCC(CO)(CO)C(C)CO
InChIInChI=1S/C9H18O3/c1-3-4-9(6-11,7-12)8(2)5-10/h3,8,10-12H,1,4-7H2,2H3
InChIKeyXPXAJEQXIZFPQU-UHFFFAOYSA-N
XLogP0.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol (CID 87261252) is 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol is C=CCC(CO)(CO)C(C)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol?
The InChIKey is XPXAJEQXIZFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-9(6-11,7-12)8(2)5-10/h3,8,10-12H,1,4-7H2,2H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol?
2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol has a molecular weight of 174.24 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol is sourced from PubChem (CID 87261252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).