3-methylbutoxymethanediol

C6H14O3 — CID 54490534

IUPAC3-methylbutoxymethanediol
SMILESCC(C)CCOC(O)O
InChIInChI=1S/C6H14O3/c1-5(2)3-4-9-6(7)8/h5-8H,3-4H2,1-2H3
InChIKeyXVKHDCUUIANMFL-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.32
Rot. Bonds4

About 3-methylbutoxymethanediol

3-methylbutoxymethanediol (PubChem CID 54490534) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 3-methylbutoxymethanediol.

Molecular Properties

Compound Name3-methylbutoxymethanediol
PubChem CID54490534
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name3-methylbutoxymethanediol
SMILESCC(C)CCOC(O)O
InChIInChI=1S/C6H14O3/c1-5(2)3-4-9-6(7)8/h5-8H,3-4H2,1-2H3
InChIKeyXVKHDCUUIANMFL-UHFFFAOYSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-propan-2-yloxybutane;propane-1,2-diol
CID 88620872
2-methyl-1-(3-methylbutoxy)pentan-1-ol
CID 57131480
1-(3-methylbutoxy)pentan-1-ol
CID 87974594
2-[2-(dihydroxymethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88669419
2-[2-[2-(3-methylbutoxy)propoxy]propoxy]propan-1-ol
CID 87594650
6-methyl-1-(3-methylbutoxy)heptan-3-ol
CID 115001714
1-but-3-en-2-yloxy-3-methylbutane
CID 87270981
1-(4-bromobutan-2-yloxy)-3-methylbutane
CID 131855692
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
3-methyl-4-(3-methylbutoxy)butan-2-ol
CID 90701438
1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]-3-methylbutane
CID 140766822

Frequently Asked Questions

What is the IUPAC name of 3-methylbutoxymethanediol?
The IUPAC name of 3-methylbutoxymethanediol (CID 54490534) is 3-methylbutoxymethanediol.
What is the SMILES notation for 3-methylbutoxymethanediol?
The canonical SMILES for 3-methylbutoxymethanediol is CC(C)CCOC(O)O.
What is the InChIKey of 3-methylbutoxymethanediol?
The InChIKey is XVKHDCUUIANMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-5(2)3-4-9-6(7)8/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-methylbutoxymethanediol?
3-methylbutoxymethanediol has a molecular weight of 134.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutoxymethanediol is sourced from PubChem (CID 54490534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).