2-(2-methylbutan-2-yloxy)heptan-2-ol

C12H26O2 — CID 130236683

IUPAC2-(2-methylbutan-2-yloxy)heptan-2-ol
SMILESCCCCCC(C)(O)OC(C)(C)CC
InChIInChI=1S/C12H26O2/c1-6-8-9-10-12(5,13)14-11(3,4)7-2/h13H,6-10H2,1-5H3
InChIKeyPSVFYAQIUZDOSE-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.48
Rot. Bonds7

About 2-(2-methylbutan-2-yloxy)heptan-2-ol

2-(2-methylbutan-2-yloxy)heptan-2-ol (PubChem CID 130236683) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxy)heptan-2-ol.

Molecular Properties

Compound Name2-(2-methylbutan-2-yloxy)heptan-2-ol
PubChem CID130236683
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2-(2-methylbutan-2-yloxy)heptan-2-ol
SMILESCCCCCC(C)(O)OC(C)(C)CC
InChIInChI=1S/C12H26O2/c1-6-8-9-10-12(5,13)14-11(3,4)7-2/h13H,6-10H2,1-5H3
InChIKeyPSVFYAQIUZDOSE-UHFFFAOYSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-ethoxytetradecan-2-ol
CID 154401470
9-ethylheptadecan-9-ol
CID 86166082
13-methylheptacosan-13-ol
CID 87343529
octane-3,3-diol
CID 157318438
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
2-methyldodecan-2-ol
CID 547702
2-hydroperoxy-2-methylnonane
CID 15188455
2-hydroperoxy-2-methyltridecane
CID 140639786
3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
CID 141329279
4,7-dimethylpentadecane-4,7-diol
CID 89335583
nonane-3,3-diol
CID 22472104
3,3-dimethyloctane-2,2-diol
CID 175169414

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yloxy)heptan-2-ol?
The IUPAC name of 2-(2-methylbutan-2-yloxy)heptan-2-ol (CID 130236683) is 2-(2-methylbutan-2-yloxy)heptan-2-ol.
What is the SMILES notation for 2-(2-methylbutan-2-yloxy)heptan-2-ol?
The canonical SMILES for 2-(2-methylbutan-2-yloxy)heptan-2-ol is CCCCCC(C)(O)OC(C)(C)CC.
What is the InChIKey of 2-(2-methylbutan-2-yloxy)heptan-2-ol?
The InChIKey is PSVFYAQIUZDOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-6-8-9-10-12(5,13)14-11(3,4)7-2/h13H,6-10H2,1-5H3.
What are the key properties of 2-(2-methylbutan-2-yloxy)heptan-2-ol?
2-(2-methylbutan-2-yloxy)heptan-2-ol has a molecular weight of 202.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yloxy)heptan-2-ol is sourced from PubChem (CID 130236683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).