2-methylpentanal;phenol

C12H18O2 — CID 174274492

IUPAC2-methylpentanal;phenol
SMILESCCCC(C)C=O.Oc1ccccc1
InChIInChI=1S/C6H6O.C6H12O/c7-6-4-2-1-3-5-6;1-3-4-6(2)5-7/h1-5,7H;5-6H,3-4H2,1-2H3
InChIKeyCCDBKSUSZUHDJM-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds3

About 2-methylpentanal;phenol

2-methylpentanal;phenol (PubChem CID 174274492) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methylpentanal;phenol.

Molecular Properties

Compound Name2-methylpentanal;phenol
PubChem CID174274492
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methylpentanal;phenol
SMILESCCCC(C)C=O.Oc1ccccc1
InChIInChI=1S/C6H6O.C6H12O/c7-6-4-2-1-3-5-6;1-3-4-6(2)5-7/h1-5,7H;5-6H,3-4H2,1-2H3
InChIKeyCCDBKSUSZUHDJM-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.01
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

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CID 173401246
2-methylpentanal;propanal
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benzene;phenol;propane
CID 157176896
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CID 20524943
2-methylpentanal;(2S)-2-methylpentanal;(2R)-2-methylpentan-1-ol;sulfane
CID 169429649
benzyl 2-formylpentanoate
CID 173416593
phenol;thiophene;triethyl(formyl)phosphanium
CID 174671826
methanol;phenol;propane
CID 91268562
acetic acid;phenol
CID 70537927
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
dodecane;phenol
CID 157210063
2-methylpropan-1-ol;phenol
CID 158335156

Frequently Asked Questions

What is the IUPAC name of 2-methylpentanal;phenol?
The IUPAC name of 2-methylpentanal;phenol (CID 174274492) is 2-methylpentanal;phenol.
What is the SMILES notation for 2-methylpentanal;phenol?
The canonical SMILES for 2-methylpentanal;phenol is CCCC(C)C=O.Oc1ccccc1.
What is the InChIKey of 2-methylpentanal;phenol?
The InChIKey is CCDBKSUSZUHDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C6H12O/c7-6-4-2-1-3-5-6;1-3-4-6(2)5-7/h1-5,7H;5-6H,3-4H2,1-2H3.
What are the key properties of 2-methylpentanal;phenol?
2-methylpentanal;phenol has a molecular weight of 194.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentanal;phenol is sourced from PubChem (CID 174274492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).