3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane

C21H40O10 — CID 158555946

IUPAC3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane
SMILESCC1(OCCCO)OCCCO1.CC1(OCCCOC2(C)OCCCO2)OCCCO1
InChIInChI=1S/C13H24O6.C8H16O4/c1-12(14-6-3-7-15-12)18-10-5-11-19-13(2)16-8-4-9-17-13;1-8(10-5-2-4-9)11-6-3-7-12-8/h3-11H2,1-2H3;9H,2-7H2,1H3
InChIKeyHQHGPGMBLVVXGE-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.13
Rot. Bonds10

About 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane

3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane (PubChem CID 158555946) has the molecular formula C21H40O10 and a molecular weight of 452.54 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane.

Molecular Properties

Compound Name3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane
PubChem CID158555946
Molecular FormulaC21H40O10
Molecular Weight452.54 g/mol
Exact Mass452.26
IUPAC Name3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane
SMILESCC1(OCCCO)OCCCO1.CC1(OCCCOC2(C)OCCCO2)OCCCO1
InChIInChI=1S/C13H24O6.C8H16O4/c1-12(14-6-3-7-15-12)18-10-5-11-19-13(2)16-8-4-9-17-13;1-8(10-5-2-4-9)11-6-3-7-12-8/h3-11H2,1-2H3;9H,2-7H2,1H3
InChIKeyHQHGPGMBLVVXGE-UHFFFAOYSA-N
XLogP2.13
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane with MolForge

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Related Compounds

3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol
CID 158555947
1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
CID 103376575
(2-methyl-1,3-dioxan-2-yl) nonanoate
CID 177076090
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
2-hex-5-ynoxy-2-methyloxane
CID 102085844
3-butoxy-3-methyldioxirane;titanium
CID 175327967
bis(butan-1-ol);cyclobutane
CID 140562216
(E)-5-[(1-ethylcyclobutyl)methoxy]hex-4-en-1-ol
CID 71165719
3-[1-(aminomethyl)-2-methoxycyclohexyl]oxypropan-1-ol
CID 106874712
1-heptoxycycloheptan-1-ol
CID 175442996
(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-en-1-ol
CID 23260524

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane?
The IUPAC name of 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane (CID 158555946) is 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane.
What is the SMILES notation for 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane?
The canonical SMILES for 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane is CC1(OCCCO)OCCCO1.CC1(OCCCOC2(C)OCCCO2)OCCCO1.
What is the InChIKey of 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane?
The InChIKey is HQHGPGMBLVVXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6.C8H16O4/c1-12(14-6-3-7-15-12)18-10-5-11-19-13(2)16-8-4-9-17-13;1-8(10-5-2-4-9)11-6-3-7-12-8/h3-11H2,1-2H3;9H,2-7H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane?
3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane has a molecular weight of 452.54 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane is sourced from PubChem (CID 158555946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).