hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one

C10H20O6 — CID 160655445

IUPAChexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one
SMILESCC1COC(=O)O1.CCCCCC(O)(O)O
InChIInChI=1S/C6H14O3.C4H6O3/c1-2-3-4-5-6(7,8)9;1-3-2-6-4(5)7-3/h7-9H,2-5H2,1H3;3H,2H2,1H3
InChIKeyRKZDVJXXUQXJCF-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.74
Rot. Bonds4

About hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one

hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one (PubChem CID 160655445) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Namehexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one
PubChem CID160655445
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Namehexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one
SMILESCC1COC(=O)O1.CCCCCC(O)(O)O
InChIInChI=1S/C6H14O3.C4H6O3/c1-2-3-4-5-6(7,8)9;1-3-2-6-4(5)7-3/h7-9H,2-5H2,1H3;3H,2H2,1H3
InChIKeyRKZDVJXXUQXJCF-UHFFFAOYSA-N
XLogP0.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxolan-2-one;4-methyl-1,3-dioxolan-2-one;pentyl acetate
CID 175300180
4-methyl-1,3-dioxolan-2-one;oxalic acid
CID 159173945
4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
CID 21289642
2,2-dimethylpropanoic acid;4-methyl-1,3-dioxolan-2-one
CID 158234660
ethyl methyl carbonate;4-methyl-1,3-dioxolan-2-one
CID 135304393
ethyl carbamate;4-methyl-1,3-dioxolan-2-one
CID 174599772
2-ethoxyethanol;4-methyl-1,3-dioxolan-2-one
CID 174922759
formamide;4-methyl-1,3-dioxolan-2-one
CID 157162326
triacontane-1,1,1-triol
CID 87376487
dodecane-1,1,1-triol
CID 22412604
4-methyl-1,3-dioxolan-2-one;oxolane
CID 21280178
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459

Frequently Asked Questions

What is the IUPAC name of hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one?
The IUPAC name of hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one (CID 160655445) is hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one is CC1COC(=O)O1.CCCCCC(O)(O)O.
What is the InChIKey of hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one?
The InChIKey is RKZDVJXXUQXJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C4H6O3/c1-2-3-4-5-6(7,8)9;1-3-2-6-4(5)7-3/h7-9H,2-5H2,1H3;3H,2H2,1H3.
What are the key properties of hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one?
hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one has a molecular weight of 236.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1,1-triol;4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 160655445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).