[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol

C17H32O6 — CID 11302020

IUPAC[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol
SMILESOCC1CCOC(CCCCCCCC2OCCC(CO)O2)O1
InChIInChI=1S/C17H32O6/c18-12-14-8-10-20-16(22-14)6-4-2-1-3-5-7-17-21-11-9-15(13-19)23-17/h14-19H,1-13H2
InChIKeyZJQBXXYFRAPDOA-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.96
Rot. Bonds10

About [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol

[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol (PubChem CID 11302020) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol.

Molecular Properties

Compound Name[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol
PubChem CID11302020
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol
SMILESOCC1CCOC(CCCCCCCC2OCCC(CO)O2)O1
InChIInChI=1S/C17H32O6/c18-12-14-8-10-20-16(22-14)6-4-2-1-3-5-7-17-21-11-9-15(13-19)23-17/h14-19H,1-13H2
InChIKeyZJQBXXYFRAPDOA-UHFFFAOYSA-N
XLogP1.96
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]propan-1-ol
CID 115094395
[(2S,4R)-2-[(E)-pentadec-8-enyl]-1,3-dioxolan-4-yl]methanol
CID 125479888
ethane;2-(2-propyl-1,3-dioxan-4-yl)ethanol
CID 145311557
[2-(6,8-dimethylnonyl)-1,3-dioxolan-4-yl]methanol
CID 123961032
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830
4-(hydroxymethyl)-1,3-dioxane-2-carbaldehyde
CID 174323449
[(2S,5R)-5-heptadecyloxolan-2-yl]methanol
CID 57189033
(5-heptyloxolan-2-yl)methanol
CID 11820121
3-[4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]propan-1-ol
CID 117168285
N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine
CID 156756130
[2-(2-methylsulfanylethyl)-1,3-dioxolan-4-yl]methanol
CID 54234311

Frequently Asked Questions

What is the IUPAC name of [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol?
The IUPAC name of [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol (CID 11302020) is [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol.
What is the SMILES notation for [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol?
The canonical SMILES for [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol is OCC1CCOC(CCCCCCCC2OCCC(CO)O2)O1.
What is the InChIKey of [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol?
The InChIKey is ZJQBXXYFRAPDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c18-12-14-8-10-20-16(22-14)6-4-2-1-3-5-7-17-21-11-9-15(13-19)23-17/h14-19H,1-13H2.
What are the key properties of [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol?
[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol has a molecular weight of 332.44 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol is sourced from PubChem (CID 11302020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).