3-butoxy-4-methylphenol

C11H16O2 — CID 54016675

IUPAC3-butoxy-4-methylphenol
SMILESCCCCOc1cc(O)ccc1C
InChIInChI=1S/C11H16O2/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyKWCIVCUHYKCRNJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.88
Rot. Bonds4

About 3-butoxy-4-methylphenol

3-butoxy-4-methylphenol (PubChem CID 54016675) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-butoxy-4-methylphenol.

Molecular Properties

Compound Name3-butoxy-4-methylphenol
PubChem CID54016675
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-butoxy-4-methylphenol
SMILESCCCCOc1cc(O)ccc1C
InChIInChI=1S/C11H16O2/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyKWCIVCUHYKCRNJ-UHFFFAOYSA-N
XLogP2.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4-fluorophenol
CID 174949463
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2-butoxy-4-hydroxybenzoic acid
CID 70316659
deuterio(fluoro)methane;4-methylbenzene-1,3-diol;2-methyl-5-propoxyphenol;4-methyl-3-propoxyphenol
CID 160770006
1,4-dimethyl-2-pentoxybenzene
CID 59184214
5-butoxy-2-methylphenol
CID 59445644
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
3-butoxy-4-methylbenzaldehyde
CID 91636264
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
4-nonoxybenzene-1,3-diol
CID 66563301
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methylphenol?
The IUPAC name of 3-butoxy-4-methylphenol (CID 54016675) is 3-butoxy-4-methylphenol.
What is the SMILES notation for 3-butoxy-4-methylphenol?
The canonical SMILES for 3-butoxy-4-methylphenol is CCCCOc1cc(O)ccc1C.
What is the InChIKey of 3-butoxy-4-methylphenol?
The InChIKey is KWCIVCUHYKCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of 3-butoxy-4-methylphenol?
3-butoxy-4-methylphenol has a molecular weight of 180.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methylphenol is sourced from PubChem (CID 54016675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).