6-methyl-1-(3-methylbutoxy)heptan-3-ol

C13H28O2 — CID 115001714

IUPAC6-methyl-1-(3-methylbutoxy)heptan-3-ol
SMILESCC(C)CCOCCC(O)CCC(C)C
InChIInChI=1S/C13H28O2/c1-11(2)5-6-13(14)8-10-15-9-7-12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyDXJKGHLLVZYWRY-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.24
Rot. Bonds9

About 6-methyl-1-(3-methylbutoxy)heptan-3-ol

6-methyl-1-(3-methylbutoxy)heptan-3-ol (PubChem CID 115001714) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 6-methyl-1-(3-methylbutoxy)heptan-3-ol.

Molecular Properties

Compound Name6-methyl-1-(3-methylbutoxy)heptan-3-ol
PubChem CID115001714
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name6-methyl-1-(3-methylbutoxy)heptan-3-ol
SMILESCC(C)CCOCCC(O)CCC(C)C
InChIInChI=1S/C13H28O2/c1-11(2)5-6-13(14)8-10-15-9-7-12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyDXJKGHLLVZYWRY-UHFFFAOYSA-N
XLogP3.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-6-methylheptan-3-ol
CID 115601589
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
7-methyl-1-(2,2,2-trifluoroethoxy)octan-4-ol
CID 115000197
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylhexan-2-ol
CID 140523651
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
2-methanidyl-2-methylpropane;2-(3-methylbutoxy)ethanol;yttrium
CID 166008404
4-methyl-6-(3-methylbutoxy)hexan-3-one
CID 63550352
3-methyl-4-(3-methylbutoxy)butan-2-ol
CID 90701438
3-methyl-5-(3-methylbutoxy)pentan-1-ol
CID 175419850

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3-methylbutoxy)heptan-3-ol?
The IUPAC name of 6-methyl-1-(3-methylbutoxy)heptan-3-ol (CID 115001714) is 6-methyl-1-(3-methylbutoxy)heptan-3-ol.
What is the SMILES notation for 6-methyl-1-(3-methylbutoxy)heptan-3-ol?
The canonical SMILES for 6-methyl-1-(3-methylbutoxy)heptan-3-ol is CC(C)CCOCCC(O)CCC(C)C.
What is the InChIKey of 6-methyl-1-(3-methylbutoxy)heptan-3-ol?
The InChIKey is DXJKGHLLVZYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-11(2)5-6-13(14)8-10-15-9-7-12(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of 6-methyl-1-(3-methylbutoxy)heptan-3-ol?
6-methyl-1-(3-methylbutoxy)heptan-3-ol has a molecular weight of 216.36 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3-methylbutoxy)heptan-3-ol is sourced from PubChem (CID 115001714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).