butan-2-one;3-methylbutanal

C9H18O2 — CID 158821469

IUPACbutan-2-one;3-methylbutanal
SMILESCC(C)CC=O.CCC(C)=O
InChIInChI=1S/C5H10O.C4H8O/c1-5(2)3-4-6;1-3-4(2)5/h4-5H,3H2,1-2H3;3H2,1-2H3
InChIKeyIVXSCDSDHSIJES-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.22
Rot. Bonds3

About butan-2-one;3-methylbutanal

butan-2-one;3-methylbutanal (PubChem CID 158821469) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is butan-2-one;3-methylbutanal.

Molecular Properties

Compound Namebutan-2-one;3-methylbutanal
PubChem CID158821469
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebutan-2-one;3-methylbutanal
SMILESCC(C)CC=O.CCC(C)=O
InChIInChI=1S/C5H10O.C4H8O/c1-5(2)3-4-6;1-3-4(2)5/h4-5H,3H2,1-2H3;3H2,1-2H3
InChIKeyIVXSCDSDHSIJES-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;3-methylbutanal
CID 173363476
butan-2-one;ethane;2-methylpropane
CID 145444223
3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175965377
butan-2-one;1,1-dichloroethane
CID 22157903
butan-2-one;ethane
CID 158905935
bis(butan-2-one);methane
CID 160665705
3,4,5-trimethyl-7-oxooctanal
CID 87219709
acetylene;butan-2-one
CID 145415849
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;oxotin
CID 57474512

Frequently Asked Questions

What is the IUPAC name of butan-2-one;3-methylbutanal?
The IUPAC name of butan-2-one;3-methylbutanal (CID 158821469) is butan-2-one;3-methylbutanal.
What is the SMILES notation for butan-2-one;3-methylbutanal?
The canonical SMILES for butan-2-one;3-methylbutanal is CC(C)CC=O.CCC(C)=O.
What is the InChIKey of butan-2-one;3-methylbutanal?
The InChIKey is IVXSCDSDHSIJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H8O/c1-5(2)3-4-6;1-3-4(2)5/h4-5H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;3-methylbutanal?
butan-2-one;3-methylbutanal has a molecular weight of 158.24 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;3-methylbutanal is sourced from PubChem (CID 158821469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).