3-methylphenol;pentan-3-one

C12H18O2 — CID 174814011

IUPAC3-methylphenol;pentan-3-one
SMILESCCC(=O)CC.Cc1cccc(O)c1
InChIInChI=1S/C7H8O.C5H10O/c1-6-3-2-4-7(8)5-6;1-3-5(6)4-2/h2-5,8H,1H3;3-4H2,1-2H3
InChIKeyUHAIYWXNGHJAQN-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.08
Rot. Bonds2

About 3-methylphenol;pentan-3-one

3-methylphenol;pentan-3-one (PubChem CID 174814011) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methylphenol;pentan-3-one.

Molecular Properties

Compound Name3-methylphenol;pentan-3-one
PubChem CID174814011
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methylphenol;pentan-3-one
SMILESCCC(=O)CC.Cc1cccc(O)c1
InChIInChI=1S/C7H8O.C5H10O/c1-6-3-2-4-7(8)5-6;1-3-5(6)4-2/h2-5,8H,1H3;3-4H2,1-2H3
InChIKeyUHAIYWXNGHJAQN-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 134902527
3-methylphenol thiocyanate
CID 20976814
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Frequently Asked Questions

What is the IUPAC name of 3-methylphenol;pentan-3-one?
The IUPAC name of 3-methylphenol;pentan-3-one (CID 174814011) is 3-methylphenol;pentan-3-one.
What is the SMILES notation for 3-methylphenol;pentan-3-one?
The canonical SMILES for 3-methylphenol;pentan-3-one is CCC(=O)CC.Cc1cccc(O)c1.
What is the InChIKey of 3-methylphenol;pentan-3-one?
The InChIKey is UHAIYWXNGHJAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C5H10O/c1-6-3-2-4-7(8)5-6;1-3-5(6)4-2/h2-5,8H,1H3;3-4H2,1-2H3.
What are the key properties of 3-methylphenol;pentan-3-one?
3-methylphenol;pentan-3-one has a molecular weight of 194.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenol;pentan-3-one is sourced from PubChem (CID 174814011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).