6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol

C13H26O4 — CID 87260134

IUPAC6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
SMILESC=CCOCC(CC)(CO)CCC(O)CCO
InChIInChI=1S/C13H26O4/c1-3-9-17-11-13(4-2,10-15)7-5-12(16)6-8-14/h3,12,14-16H,1,4-11H2,2H3
InChIKeyLROSGMODONNBOL-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.10
Rot. Bonds11

About 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol

6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol (PubChem CID 87260134) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol.

Molecular Properties

Compound Name6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
PubChem CID87260134
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
SMILESC=CCOCC(CC)(CO)CCC(O)CCO
InChIInChI=1S/C13H26O4/c1-3-9-17-11-13(4-2,10-15)7-5-12(16)6-8-14/h3,12,14-16H,1,4-11H2,2H3
InChIKeyLROSGMODONNBOL-UHFFFAOYSA-N
XLogP1.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.10
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'}

Analyze 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol 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-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402
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
3-(2-hydroxyethyl)-3-(prop-2-enoxymethyl)pentane-1,5-diol
CID 101473517
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol
CID 164930760
2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
CID 161151376
2-methyl-2-(prop-2-enoxymethyl)butane-1,4-diol
CID 139805885
butane-1,3-diol;3-prop-2-enoxyprop-1-ene
CID 22165027
4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid
CID 90473270

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol?
The IUPAC name of 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol (CID 87260134) is 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol.
What is the SMILES notation for 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol?
The canonical SMILES for 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol is C=CCOCC(CC)(CO)CCC(O)CCO.
What is the InChIKey of 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol?
The InChIKey is LROSGMODONNBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-9-17-11-13(4-2,10-15)7-5-12(16)6-8-14/h3,12,14-16H,1,4-11H2,2H3.
What are the key properties of 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol?
6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol has a molecular weight of 246.35 g/mol, XLogP of 1.10, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol is sourced from PubChem (CID 87260134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).