2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol

C12H22O3 — CID 23206560

IUPAC2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol
SMILESC=CCC(CO)(CC=C)C(C)(CO)CO
InChIInChI=1S/C12H22O3/c1-4-6-12(10-15,7-5-2)11(3,8-13)9-14/h4-5,13-15H,1-2,6-10H2,3H3
InChIKeyVKXFJSQFTJYXRW-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.11
Rot. Bonds8

About 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol

2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol (PubChem CID 23206560) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol
PubChem CID23206560
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol
SMILESC=CCC(CO)(CC=C)C(C)(CO)CO
InChIInChI=1S/C12H22O3/c1-4-6-12(10-15,7-5-2)11(3,8-13)9-14/h4-5,13-15H,1-2,6-10H2,3H3
InChIKeyVKXFJSQFTJYXRW-UHFFFAOYSA-N
XLogP1.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.11
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)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol (CID 23206560) is 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol is C=CCC(CO)(CC=C)C(C)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol?
The InChIKey is VKXFJSQFTJYXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-6-12(10-15,7-5-2)11(3,8-13)9-14/h4-5,13-15H,1-2,6-10H2,3H3.
What are the key properties of 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol?
2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol has a molecular weight of 214.30 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methyl-3,3-bis(prop-2-enyl)butane-1,4-diol is sourced from PubChem (CID 23206560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).