2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C14H26O4 — CID 159773802

IUPAC2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC1=CCC(C2CO2)CC1.CCC(CO)(CO)CO
InChIInChI=1S/C8H12O.C6H14O3/c1-2-4-7(5-3-1)8-6-9-8;1-2-6(3-7,4-8)5-9/h1-2,7-8H,3-6H2;7-9H,2-5H2,1H3
InChIKeyNGLTUCWUYFASQM-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.10
Rot. Bonds5

About 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 159773802) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID159773802
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC1=CCC(C2CO2)CC1.CCC(CO)(CO)CO
InChIInChI=1S/C8H12O.C6H14O3/c1-2-4-7(5-3-1)8-6-9-8;1-2-6(3-7,4-8)5-9/h1-2,7-8H,3-6H2;7-9H,2-5H2,1H3
InChIKeyNGLTUCWUYFASQM-UHFFFAOYSA-N
XLogP1.10
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyloxirane;oxirane
CID 6451422
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 57370814
4-(4-propylcyclohexyl)cyclohexene
CID 18964431
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
CID 87987203
CID 87987203
5-butan-2-yl-2-cyclohex-3-en-1-yl-5-methyl-1,3-dioxane
CID 19803377
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926
4-cyclopentylcyclohexene
CID 524571
2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
CID 79450037
3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
CID 121261261

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 159773802) is 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is C1=CCC(C2CO2)CC1.CCC(CO)(CO)CO.
What is the InChIKey of 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is NGLTUCWUYFASQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C6H14O3/c1-2-4-7(5-3-1)8-6-9-8;1-2-6(3-7,4-8)5-9/h1-2,7-8H,3-6H2;7-9H,2-5H2,1H3.
What are the key properties of 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 258.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yloxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 159773802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).