butan-2-ol;3-methylbut-2-enal

C9H18O2 — CID 88638596

IUPACbutan-2-ol;3-methylbut-2-enal
SMILESCC(C)=CC=O.CCC(C)O
InChIInChI=1S/C5H8O.C4H10O/c1-5(2)3-4-6;1-3-4(2)5/h3-4H,1-2H3;4-5H,3H2,1-2H3
InChIKeyKPNZGQSKPGTIDN-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.93
Rot. Bonds2

About butan-2-ol;3-methylbut-2-enal

butan-2-ol;3-methylbut-2-enal (PubChem CID 88638596) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is butan-2-ol;3-methylbut-2-enal.

Molecular Properties

Compound Namebutan-2-ol;3-methylbut-2-enal
PubChem CID88638596
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebutan-2-ol;3-methylbut-2-enal
SMILESCC(C)=CC=O.CCC(C)O
InChIInChI=1S/C5H8O.C4H10O/c1-5(2)3-4-6;1-3-4(2)5/h3-4H,1-2H3;4-5H,3H2,1-2H3
InChIKeyKPNZGQSKPGTIDN-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde;butan-2-ol;2-methylpropane
CID 174321366
acetic acid;bis(butan-2-ol)
CID 139558658
3,6-dimethylocta-2,4-dienal
CID 54187516
tris(butan-2-ol);gallane
CID 175569742
pentakis(butan-2-ol);molybdenum
CID 152613437
aluminum butan-2-ol
CID 23623700
CID 157498325
CID 157498325
bis(butan-2-ol);carbanide;oxovanadium
CID 536550
butan-2-ol;but-2-ene
CID 157060914
hexanal;3-methylbut-2-enal
CID 23314294
2-aminoacetic acid;3-methylbut-2-enal
CID 118437379
bis(butan-2-ol);carbanide;tantalum
CID 22416357

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;3-methylbut-2-enal?
The IUPAC name of butan-2-ol;3-methylbut-2-enal (CID 88638596) is butan-2-ol;3-methylbut-2-enal.
What is the SMILES notation for butan-2-ol;3-methylbut-2-enal?
The canonical SMILES for butan-2-ol;3-methylbut-2-enal is CC(C)=CC=O.CCC(C)O.
What is the InChIKey of butan-2-ol;3-methylbut-2-enal?
The InChIKey is KPNZGQSKPGTIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H10O/c1-5(2)3-4-6;1-3-4(2)5/h3-4H,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;3-methylbut-2-enal?
butan-2-ol;3-methylbut-2-enal has a molecular weight of 158.24 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;3-methylbut-2-enal is sourced from PubChem (CID 88638596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).