5-tert-butyl-7,7-dimethyloctane-1,6-diol

C14H30O2 — CID 175277309

IUPAC5-tert-butyl-7,7-dimethyloctane-1,6-diol
SMILESCC(C)(C)C(O)C(CCCCO)C(C)(C)C
InChIInChI=1S/C14H30O2/c1-13(2,3)11(9-7-8-10-15)12(16)14(4,5)6/h11-12,15-16H,7-10H2,1-6H3
InChIKeyVWZWPZWYKLNJFJ-UHFFFAOYSA-N
MW230.39 g/mol
LogP3.22
Rot. Bonds5

About 5-tert-butyl-7,7-dimethyloctane-1,6-diol

5-tert-butyl-7,7-dimethyloctane-1,6-diol (PubChem CID 175277309) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 5-tert-butyl-7,7-dimethyloctane-1,6-diol.

Molecular Properties

Compound Name5-tert-butyl-7,7-dimethyloctane-1,6-diol
PubChem CID175277309
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name5-tert-butyl-7,7-dimethyloctane-1,6-diol
SMILESCC(C)(C)C(O)C(CCCCO)C(C)(C)C
InChIInChI=1S/C14H30O2/c1-13(2,3)11(9-7-8-10-15)12(16)14(4,5)6/h11-12,15-16H,7-10H2,1-6H3
InChIKeyVWZWPZWYKLNJFJ-UHFFFAOYSA-N
XLogP3.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane-1,4-diol;2,2-dimethylpropane-1,1-diol
CID 141408559
3,4-ditert-butylhexane-1,6-diol
CID 174460247
13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
9-methyldecane-1,8-diol
CID 107094660
6,6,6-tris(sulfanyl)hexane-1,5-diol
CID 89422514
7-methyloctane-1,6-diol
CID 54253773
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
CID 89370097

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7,7-dimethyloctane-1,6-diol?
The IUPAC name of 5-tert-butyl-7,7-dimethyloctane-1,6-diol (CID 175277309) is 5-tert-butyl-7,7-dimethyloctane-1,6-diol.
What is the SMILES notation for 5-tert-butyl-7,7-dimethyloctane-1,6-diol?
The canonical SMILES for 5-tert-butyl-7,7-dimethyloctane-1,6-diol is CC(C)(C)C(O)C(CCCCO)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-7,7-dimethyloctane-1,6-diol?
The InChIKey is VWZWPZWYKLNJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-13(2,3)11(9-7-8-10-15)12(16)14(4,5)6/h11-12,15-16H,7-10H2,1-6H3.
What are the key properties of 5-tert-butyl-7,7-dimethyloctane-1,6-diol?
5-tert-butyl-7,7-dimethyloctane-1,6-diol has a molecular weight of 230.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7,7-dimethyloctane-1,6-diol is sourced from PubChem (CID 175277309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).