2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol

C20H38O7 — CID 88725463

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
SMILESC=CCOCC(CO)(COCC=C)COCC=C.CCC(CO)(CO)CO
InChIInChI=1S/C14H24O4.C6H14O3/c1-4-7-16-11-14(10-15,12-17-8-5-2)13-18-9-6-3;1-2-6(3-7,4-8)5-9/h4-6,15H,1-3,7-13H2;7-9H,2-5H2,1H3
InChIKeyNUSNYOKBVJOXIE-UHFFFAOYSA-N
MW390.52 g/mol
LogP0.93
Rot. Bonds17

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol (PubChem CID 88725463) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
PubChem CID88725463
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
SMILESC=CCOCC(CO)(COCC=C)COCC=C.CCC(CO)(CO)CO
InChIInChI=1S/C14H24O4.C6H14O3/c1-4-7-16-11-14(10-15,12-17-8-5-2)13-18-9-6-3;1-2-6(3-7,4-8)5-9/h4-6,15H,1-3,7-13H2;7-9H,2-5H2,1H3
InChIKeyNUSNYOKBVJOXIE-UHFFFAOYSA-N
XLogP0.93
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690
2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]methyl]-3-prop-2-enoxypropoxy]methyl]propane-1,3-diol
CID 170562720
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
CID 87260134
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
CID 174496072
3-(2-hydroxyethyl)-3-(prop-2-enoxymethyl)pentane-1,5-diol
CID 101473517
(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
CID 21117860
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol (CID 88725463) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol is C=CCOCC(CO)(COCC=C)COCC=C.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol?
The InChIKey is NUSNYOKBVJOXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4.C6H14O3/c1-4-7-16-11-14(10-15,12-17-8-5-2)13-18-9-6-3;1-2-6(3-7,4-8)5-9/h4-6,15H,1-3,7-13H2;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol has a molecular weight of 390.52 g/mol, XLogP of 0.93, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol is sourced from PubChem (CID 88725463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).