2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol

C12H28O3 — CID 172688938

IUPAC2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol
SMILESCC(C)CC(C)(C)C(O)O.CC(C)CO
InChIInChI=1S/C8H18O2.C4H10O/c1-6(2)5-8(3,4)7(9)10;1-4(2)3-5/h6-7,9-10H,5H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyBKHQHFTUYNCQDH-UHFFFAOYSA-N
MW220.35 g/mol
LogP2.00
Rot. Bonds4

About 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol

2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol (PubChem CID 172688938) has the molecular formula C12H28O3 and a molecular weight of 220.35 g/mol. Its IUPAC name is 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol.

Molecular Properties

Compound Name2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol
PubChem CID172688938
Molecular FormulaC12H28O3
Molecular Weight220.35 g/mol
Exact Mass220.20
IUPAC Name2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol
SMILESCC(C)CC(C)(C)C(O)O.CC(C)CO
InChIInChI=1S/C8H18O2.C4H10O/c1-6(2)5-8(3,4)7(9)10;1-4(2)3-5/h6-7,9-10H,5H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyBKHQHFTUYNCQDH-UHFFFAOYSA-N
XLogP2.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394
2,4,5,5,7-pentamethyloctan-1-ol
CID 57192301
bis(2-methylpropan-1-ol);bis(propan-2-ol);titanium
CID 22628754
lanthanum;tris(2-methylpropan-1-ol)
CID 140708551
CID 131872176
CID 131872176
2-methylpropan-1-ol;zinc
CID 151745482
2-methylpropan-1-ol;zirconium(3+)
CID 150803706
azane;tris(2-methylpropan-1-ol)
CID 175819145
tris(2-methylpropan-1-ol);titanium
CID 87503095
3,5-dimethyl-3-propylhexan-2-ol
CID 20501854
2,4,4,6-tetramethyl-3-propan-2-ylheptane
CID 57492978
2,2,3,4,4,6-hexamethylheptane
CID 57491289

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol?
The IUPAC name of 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol (CID 172688938) is 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol.
What is the SMILES notation for 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol?
The canonical SMILES for 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol is CC(C)CC(C)(C)C(O)O.CC(C)CO.
What is the InChIKey of 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol?
The InChIKey is BKHQHFTUYNCQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H10O/c1-6(2)5-8(3,4)7(9)10;1-4(2)3-5/h6-7,9-10H,5H2,1-4H3;4-5H,3H2,1-2H3.
What are the key properties of 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol?
2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol has a molecular weight of 220.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-1-ol;2,2,4-trimethylpentane-1,1-diol is sourced from PubChem (CID 172688938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).