methane;3-methylbutan-2-ol;2-methylpropanal

C10H24O2 — CID 157103655

IUPACmethane;3-methylbutan-2-ol;2-methylpropanal
SMILESC.CC(C)C(C)O.CC(C)C=O
InChIInChI=1S/C5H12O.C4H8O.CH4/c1-4(2)5(3)6;1-4(2)3-5;/h4-6H,1-3H3;3-4H,1-2H3;1H4
InChIKeyAGBAFNRMMSQSDI-UHFFFAOYSA-N
MW176.30 g/mol
LogP2.50
Rot. Bonds2

About methane;3-methylbutan-2-ol;2-methylpropanal

methane;3-methylbutan-2-ol;2-methylpropanal (PubChem CID 157103655) has the molecular formula C10H24O2 and a molecular weight of 176.30 g/mol. Its IUPAC name is methane;3-methylbutan-2-ol;2-methylpropanal.

Molecular Properties

Compound Namemethane;3-methylbutan-2-ol;2-methylpropanal
PubChem CID157103655
Molecular FormulaC10H24O2
Molecular Weight176.30 g/mol
Exact Mass176.18
IUPAC Namemethane;3-methylbutan-2-ol;2-methylpropanal
SMILESC.CC(C)C(C)O.CC(C)C=O
InChIInChI=1S/C5H12O.C4H8O.CH4/c1-4(2)5(3)6;1-4(2)3-5;/h4-6H,1-3H3;3-4H,1-2H3;1H4
InChIKeyAGBAFNRMMSQSDI-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydrogen peroxide;2-methylpropanal
CID 174448714
2-methylpropanal;zirconium
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2-methylpropanal;titanium
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2-hydroxy(1,2,3-13C3)propanal
CID 169442815
chloromethane;2-methylpropanal
CID 145351273
hydride;2-methylpropanal;rubidium(1+)
CID 173100636
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
butane-2,3-diol;propan-2-ol
CID 88653918
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351

Frequently Asked Questions

What is the IUPAC name of methane;3-methylbutan-2-ol;2-methylpropanal?
The IUPAC name of methane;3-methylbutan-2-ol;2-methylpropanal (CID 157103655) is methane;3-methylbutan-2-ol;2-methylpropanal.
What is the SMILES notation for methane;3-methylbutan-2-ol;2-methylpropanal?
The canonical SMILES for methane;3-methylbutan-2-ol;2-methylpropanal is C.CC(C)C(C)O.CC(C)C=O.
What is the InChIKey of methane;3-methylbutan-2-ol;2-methylpropanal?
The InChIKey is AGBAFNRMMSQSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.C4H8O.CH4/c1-4(2)5(3)6;1-4(2)3-5;/h4-6H,1-3H3;3-4H,1-2H3;1H4.
What are the key properties of methane;3-methylbutan-2-ol;2-methylpropanal?
methane;3-methylbutan-2-ol;2-methylpropanal has a molecular weight of 176.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylbutan-2-ol;2-methylpropanal is sourced from PubChem (CID 157103655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).