2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid

C15H28O7 — CID 6454241

IUPAC2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
SMILESC=CCOCC(CC)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H18O3.C6H10O4/c1-3-5-12-8-9(4-2,6-10)7-11;7-5(8)3-1-2-4-6(9)10/h3,10-11H,1,4-8H2,2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWGIUMUPNZRABPX-UHFFFAOYSA-N
MW320.38 g/mol
LogP1.29
Rot. Bonds12

About 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid

2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid (PubChem CID 6454241) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
PubChem CID6454241
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Name2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
SMILESC=CCOCC(CC)(CO)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H18O3.C6H10O4/c1-3-5-12-8-9(4-2,6-10)7-11;7-5(8)3-1-2-4-6(9)10/h3,10-11H,1,4-8H2,2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyWGIUMUPNZRABPX-UHFFFAOYSA-N
XLogP1.29
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
CID 87751704
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;octanoic acid;phosphorous acid
CID 174347772
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-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid?
The IUPAC name of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid (CID 6454241) is 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid.
What is the SMILES notation for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid?
The canonical SMILES for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid is C=CCOCC(CC)(CO)CO.O=C(O)CCCCC(=O)O.
What is the InChIKey of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid?
The InChIKey is WGIUMUPNZRABPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C6H10O4/c1-3-5-12-8-9(4-2,6-10)7-11;7-5(8)3-1-2-4-6(9)10/h3,10-11H,1,4-8H2,2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid?
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid has a molecular weight of 320.38 g/mol, XLogP of 1.29, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid is sourced from PubChem (CID 6454241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).