1,5-dimethoxy-3,6,6-trimethylheptan-4-ol

C12H26O3 — CID 116713153

IUPAC1,5-dimethoxy-3,6,6-trimethylheptan-4-ol
SMILESCOCCC(C)C(O)C(OC)C(C)(C)C
InChIInChI=1S/C12H26O3/c1-9(7-8-14-5)10(13)11(15-6)12(2,3)4/h9-11,13H,7-8H2,1-6H3
InChIKeyPKRBARKKAFWHBX-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.08
Rot. Bonds6

About 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol

1,5-dimethoxy-3,6,6-trimethylheptan-4-ol (PubChem CID 116713153) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol.

Molecular Properties

Compound Name1,5-dimethoxy-3,6,6-trimethylheptan-4-ol
PubChem CID116713153
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name1,5-dimethoxy-3,6,6-trimethylheptan-4-ol
SMILESCOCCC(C)C(O)C(OC)C(C)(C)C
InChIInChI=1S/C12H26O3/c1-9(7-8-14-5)10(13)11(15-6)12(2,3)4/h9-11,13H,7-8H2,1-6H3
InChIKeyPKRBARKKAFWHBX-UHFFFAOYSA-N
XLogP2.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2,5,5-trimethylhexan-3-ol
CID 116713037
1,3-dimethoxy-4,4-dimethylpentan-2-ol
CID 116713162
2-tert-butyl-5-methoxy-3-methylpentan-1-ol
CID 116500263
2-cyclopropyl-6-methoxy-4-methylhexan-3-ol
CID 115836210
(3R,4R)-3-methoxy-2,2,4-trimethylhexane
CID 177079402
1,5-dimethoxy-3,5-dimethylheptan-4-ol
CID 116752012
5-ethoxy-1-methoxy-3,5-dimethylheptan-4-ol
CID 116752304
3-(2-methoxyethyl)-4-methylpentan-2-ol
CID 62915702
4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 115836119
6-methoxy-3,4-dimethylhexanoic acid
CID 116500421
1-methoxy-3,3-dimethylbutane;2,2,3-trimethylbutane
CID 158785130
(3R)-1-methoxy-4,4-dimethylpentan-3-amine
CID 94424663

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol?
The IUPAC name of 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol (CID 116713153) is 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol.
What is the SMILES notation for 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol?
The canonical SMILES for 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol is COCCC(C)C(O)C(OC)C(C)(C)C.
What is the InChIKey of 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol?
The InChIKey is PKRBARKKAFWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-9(7-8-14-5)10(13)11(15-6)12(2,3)4/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol?
1,5-dimethoxy-3,6,6-trimethylheptan-4-ol has a molecular weight of 218.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-3,6,6-trimethylheptan-4-ol is sourced from PubChem (CID 116713153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).