acetaldehyde;3-methylpentan-3-ol

C8H18O2 — CID 174322693

IUPACacetaldehyde;3-methylpentan-3-ol
SMILESCC=O.CCC(C)(O)CC
InChIInChI=1S/C6H14O.C2H4O/c1-4-6(3,7)5-2;1-2-3/h7H,4-5H2,1-3H3;2H,1H3
InChIKeyPLDOFBANTPOXIH-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.76
Rot. Bonds2

About acetaldehyde;3-methylpentan-3-ol

acetaldehyde;3-methylpentan-3-ol (PubChem CID 174322693) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is acetaldehyde;3-methylpentan-3-ol.

Molecular Properties

Compound Nameacetaldehyde;3-methylpentan-3-ol
PubChem CID174322693
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Nameacetaldehyde;3-methylpentan-3-ol
SMILESCC=O.CCC(C)(O)CC
InChIInChI=1S/C6H14O.C2H4O/c1-4-6(3,7)5-2;1-2-3/h7H,4-5H2,1-3H3;2H,1H3
InChIKeyPLDOFBANTPOXIH-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3-methylpentan-3-ol?
The IUPAC name of acetaldehyde;3-methylpentan-3-ol (CID 174322693) is acetaldehyde;3-methylpentan-3-ol.
What is the SMILES notation for acetaldehyde;3-methylpentan-3-ol?
The canonical SMILES for acetaldehyde;3-methylpentan-3-ol is CC=O.CCC(C)(O)CC.
What is the InChIKey of acetaldehyde;3-methylpentan-3-ol?
The InChIKey is PLDOFBANTPOXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C2H4O/c1-4-6(3,7)5-2;1-2-3/h7H,4-5H2,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;3-methylpentan-3-ol?
acetaldehyde;3-methylpentan-3-ol has a molecular weight of 146.23 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;3-methylpentan-3-ol is sourced from PubChem (CID 174322693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).