2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene

C12H22O4 — CID 22617126

IUPAC2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(CO)=C(CO)CO
InChIInChI=1S/C6H12O3.C6H10O/c1-5(2-7)6(3-8)4-9;1-3-5-7-6-4-2/h7-9H,2-4H2,1H3;3-4H,1-2,5-6H2
InChIKeySJLXUSMLRPVNTJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP0.65
Rot. Bonds7

About 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene

2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene (PubChem CID 22617126) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene
PubChem CID22617126
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(CO)=C(CO)CO
InChIInChI=1S/C6H12O3.C6H10O/c1-5(2-7)6(3-8)4-9;1-3-5-7-6-4-2/h7-9H,2-4H2,1H3;3-4H,1-2,5-6H2
InChIKeySJLXUSMLRPVNTJ-UHFFFAOYSA-N
XLogP0.65
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene?
The IUPAC name of 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene (CID 22617126) is 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.CC(CO)=C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene?
The InChIKey is SJLXUSMLRPVNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H10O/c1-5(2-7)6(3-8)4-9;1-3-5-7-6-4-2/h7-9H,2-4H2,1H3;3-4H,1-2,5-6H2.
What are the key properties of 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene?
2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene has a molecular weight of 230.30 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methylbut-2-ene-1,4-diol;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 22617126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).