3-ethyl-3-methylpentane-1,1-diol

C8H18O2 — CID 23586221

IUPAC3-ethyl-3-methylpentane-1,1-diol
SMILESCCC(C)(CC)CC(O)O
InChIInChI=1S/C8H18O2/c1-4-8(3,5-2)6-7(9)10/h7,9-10H,4-6H2,1-3H3
InChIKeyQTONRZNTLKDQGT-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.51
Rot. Bonds4

About 3-ethyl-3-methylpentane-1,1-diol

3-ethyl-3-methylpentane-1,1-diol (PubChem CID 23586221) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-ethyl-3-methylpentane-1,1-diol.

Molecular Properties

Compound Name3-ethyl-3-methylpentane-1,1-diol
PubChem CID23586221
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3-ethyl-3-methylpentane-1,1-diol
SMILESCCC(C)(CC)CC(O)O
InChIInChI=1S/C8H18O2/c1-4-8(3,5-2)6-7(9)10/h7,9-10H,4-6H2,1-3H3
InChIKeyQTONRZNTLKDQGT-UHFFFAOYSA-N
XLogP1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.51
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

3-methyl-3-propylhexane-1,1-diol
CID 88855080
3-ethyl-3-methylpentane;methanol
CID 143799596
2-ethyl-2-methylpentane-1,4-diol
CID 57298661
3-ethyl-3,5-dimethylheptane;methane
CID 167702557
ethane;3-ethyl-3-methylpentane
CID 158904304
3-amino-5-ethyl-5-methylheptanoic acid
CID 174222346
3,5-diethyl-3,5-dimethylheptan-4-ol
CID 58905143
methanol;2-methyl-2-(2-methylbutan-2-yloxy)butane;propan-2-ol
CID 137497560
5,5-dihydroxy-3,3-dimethylpentan-2-one
CID 22951477
(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
CID 88735884
1-bromo-3,5-diethyl-5-methylheptane
CID 142522205
3,6-diethyl-3,6-dimethyl-5-(3-methylpentan-3-yl)nonane
CID 153454160

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methylpentane-1,1-diol?
The IUPAC name of 3-ethyl-3-methylpentane-1,1-diol (CID 23586221) is 3-ethyl-3-methylpentane-1,1-diol.
What is the SMILES notation for 3-ethyl-3-methylpentane-1,1-diol?
The canonical SMILES for 3-ethyl-3-methylpentane-1,1-diol is CCC(C)(CC)CC(O)O.
What is the InChIKey of 3-ethyl-3-methylpentane-1,1-diol?
The InChIKey is QTONRZNTLKDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-8(3,5-2)6-7(9)10/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-3-methylpentane-1,1-diol?
3-ethyl-3-methylpentane-1,1-diol has a molecular weight of 146.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methylpentane-1,1-diol is sourced from PubChem (CID 23586221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).