3,3,4,4-tetramethyloctane-2,2-diol

C12H26O2 — CID 141265863

IUPAC3,3,4,4-tetramethyloctane-2,2-diol
SMILESCCCCC(C)(C)C(C)(C)C(C)(O)O
InChIInChI=1S/C12H26O2/c1-7-8-9-10(2,3)11(4,5)12(6,13)14/h13-14H,7-9H2,1-6H3
InChIKeyTZYKQNLUBHFLNL-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.93
Rot. Bonds5

About 3,3,4,4-tetramethyloctane-2,2-diol

3,3,4,4-tetramethyloctane-2,2-diol (PubChem CID 141265863) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3,3,4,4-tetramethyloctane-2,2-diol.

Molecular Properties

Compound Name3,3,4,4-tetramethyloctane-2,2-diol
PubChem CID141265863
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3,3,4,4-tetramethyloctane-2,2-diol
SMILESCCCCC(C)(C)C(C)(C)C(C)(O)O
InChIInChI=1S/C12H26O2/c1-7-8-9-10(2,3)11(4,5)12(6,13)14/h13-14H,7-9H2,1-6H3
InChIKeyTZYKQNLUBHFLNL-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 175169414
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gold;2-methylhexan-2-ol
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2-methylhexan-2-ol;yttrium
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5,5,6,6-tetramethyltridecane
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2,3,3-trimethylnonan-2-ol
CID 149434403
1-(5-methylnonan-5-yloxy)ethane-1,1-diol
CID 54213757
2-hydroxy-2-methylhexanenitrile
CID 10942429
2-amino-3,3-dimethyltridecan-2-ol
CID 175034140
2-amino-3,3-dimethylicosan-2-ol
CID 18539595
4-ethyl-4,5,5-trimethylnonane
CID 57492041
(E)-5,8-dimethyldodec-6-ene-5,8-diol
CID 22223420

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyloctane-2,2-diol?
The IUPAC name of 3,3,4,4-tetramethyloctane-2,2-diol (CID 141265863) is 3,3,4,4-tetramethyloctane-2,2-diol.
What is the SMILES notation for 3,3,4,4-tetramethyloctane-2,2-diol?
The canonical SMILES for 3,3,4,4-tetramethyloctane-2,2-diol is CCCCC(C)(C)C(C)(C)C(C)(O)O.
What is the InChIKey of 3,3,4,4-tetramethyloctane-2,2-diol?
The InChIKey is TZYKQNLUBHFLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-7-8-9-10(2,3)11(4,5)12(6,13)14/h13-14H,7-9H2,1-6H3.
What are the key properties of 3,3,4,4-tetramethyloctane-2,2-diol?
3,3,4,4-tetramethyloctane-2,2-diol has a molecular weight of 202.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyloctane-2,2-diol is sourced from PubChem (CID 141265863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).