2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol

C12H24O3 — CID 20642823

IUPAC2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol
SMILESC=CCCCCOCC(CC)(CO)CO
InChIInChI=1S/C12H24O3/c1-3-5-6-7-8-15-11-12(4-2,9-13)10-14/h3,13-14H,1,4-11H2,2H3
InChIKeyOUBZTZALQFYTFL-UHFFFAOYSA-N
MW216.32 g/mol
LogP1.74
Rot. Bonds10

About 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol

2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol (PubChem CID 20642823) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol
PubChem CID20642823
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol
SMILESC=CCCCCOCC(CC)(CO)CO
InChIInChI=1S/C12H24O3/c1-3-5-6-7-8-15-11-12(4-2,9-13)10-14/h3,13-14H,1,4-11H2,2H3
InChIKeyOUBZTZALQFYTFL-UHFFFAOYSA-N
XLogP1.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.74
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

2,2-Dimethylhex-5-en-1-ol
CID 10240821
1,3-Propanediol, 2-allyl-2-methyl-
CID 213085
(3-Allyl-3-oxolanyl)methanol
CID 59913131
4,4-Dimethyl-5-hexen-1-ol
CID 12511056
4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063
4,4-Bis(ethoxymethyl)-1,6-heptadiene
CID 102449668
3,3-Dimethylhex-5-en-1-ol
CID 11412390
2-(2-Methylprop-2-enyl)-2-prop-2-enylpropane-1,3-diol
CID 14763745
2-Methyl-2-prop-2-enylpent-4-en-1-ol
CID 15564145
2,2-Dimethylhex-5-ene-1,3-diol
CID 15749013
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(pent-1-ene)
CID 18784995

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol (CID 20642823) is 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol is C=CCCCCOCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol?
The InChIKey is OUBZTZALQFYTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-3-5-6-7-8-15-11-12(4-2,9-13)10-14/h3,13-14H,1,4-11H2,2H3.
What are the key properties of 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol?
2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol has a molecular weight of 216.32 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hex-5-enoxymethyl)propane-1,3-diol is sourced from PubChem (CID 20642823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).