1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol

C12H26O3 — CID 161370706

IUPAC1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol
SMILESCOCCC(O)COCCCC(C)(C)C
InChIInChI=1S/C12H26O3/c1-12(2,3)7-5-8-15-10-11(13)6-9-14-4/h11,13H,5-10H2,1-4H3
InChIKeyVQKOFPFGFQQMPR-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.23
Rot. Bonds8

About 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol

1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol (PubChem CID 161370706) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol
PubChem CID161370706
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol
SMILESCOCCC(O)COCCCC(C)(C)C
InChIInChI=1S/C12H26O3/c1-12(2,3)7-5-8-15-10-11(13)6-9-14-4/h11,13H,5-10H2,1-4H3
InChIKeyVQKOFPFGFQQMPR-UHFFFAOYSA-N
XLogP2.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-8,8-dimethylnonan-2-ol
CID 147170172
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
1-(2-methoxyethoxy)heptane-2,5-diol
CID 106992811
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
1-methoxy-3-[3-(2-methoxyethoxy)propoxy]propan-2-ol
CID 107508453
1-ethoxy-5-methoxypentan-2-ol
CID 79566643
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1-methoxy-5-propoxypentan-2-ol
CID 106455960
4-[2-(3-hydroxy-4-methoxybutoxy)ethoxy]-1-methoxybutan-2-ol
CID 177262211
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-[2-(2-methoxyethoxy)ethoxy]octan-2-ol
CID 150741605
1-amino-2-[2-[2-[2-(10,10-dimethylundecoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 101137569

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol?
The IUPAC name of 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol (CID 161370706) is 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol?
The canonical SMILES for 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol is COCCC(O)COCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol?
The InChIKey is VQKOFPFGFQQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-12(2,3)7-5-8-15-10-11(13)6-9-14-4/h11,13H,5-10H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol?
1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol has a molecular weight of 218.34 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol is sourced from PubChem (CID 161370706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).