1-(3,3-dimethylbutyl)cycloheptan-1-ol

C13H26O — CID 65147849

IUPAC1-(3,3-dimethylbutyl)cycloheptan-1-ol
SMILESCC(C)(C)CCC1(O)CCCCCC1
InChIInChI=1S/C13H26O/c1-12(2,3)10-11-13(14)8-6-4-5-7-9-13/h14H,4-11H2,1-3H3
InChIKeyGSLOXYZEHPZGEV-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.90
Rot. Bonds2

About 1-(3,3-dimethylbutyl)cycloheptan-1-ol

1-(3,3-dimethylbutyl)cycloheptan-1-ol (PubChem CID 65147849) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)cycloheptan-1-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)cycloheptan-1-ol
PubChem CID65147849
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name1-(3,3-dimethylbutyl)cycloheptan-1-ol
SMILESCC(C)(C)CCC1(O)CCCCCC1
InChIInChI=1S/C13H26O/c1-12(2,3)10-11-13(14)8-6-4-5-7-9-13/h14H,4-11H2,1-3H3
InChIKeyGSLOXYZEHPZGEV-UHFFFAOYSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)cycloheptan-1-ol?
The IUPAC name of 1-(3,3-dimethylbutyl)cycloheptan-1-ol (CID 65147849) is 1-(3,3-dimethylbutyl)cycloheptan-1-ol.
What is the SMILES notation for 1-(3,3-dimethylbutyl)cycloheptan-1-ol?
The canonical SMILES for 1-(3,3-dimethylbutyl)cycloheptan-1-ol is CC(C)(C)CCC1(O)CCCCCC1.
What is the InChIKey of 1-(3,3-dimethylbutyl)cycloheptan-1-ol?
The InChIKey is GSLOXYZEHPZGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-12(2,3)10-11-13(14)8-6-4-5-7-9-13/h14H,4-11H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)cycloheptan-1-ol?
1-(3,3-dimethylbutyl)cycloheptan-1-ol has a molecular weight of 198.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)cycloheptan-1-ol is sourced from PubChem (CID 65147849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).