2-butyl-6-methylphenol;prop-2-enyl benzoate

C21H26O3 — CID 174528633

IUPAC2-butyl-6-methylphenol;prop-2-enyl benzoate
SMILESC=CCOC(=O)c1ccccc1.CCCCc1cccc(C)c1O
InChIInChI=1S/C11H16O.C10H10O2/c1-3-4-7-10-8-5-6-9(2)11(10)12;1-2-8-12-10(11)9-6-4-3-5-7-9/h5-6,8,12H,3-4,7H2,1-2H3;2-7H,1,8H2
InChIKeyRQYSNRPAEDVSCM-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.07
Rot. Bonds6

About 2-butyl-6-methylphenol;prop-2-enyl benzoate

2-butyl-6-methylphenol;prop-2-enyl benzoate (PubChem CID 174528633) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-butyl-6-methylphenol;prop-2-enyl benzoate.

Molecular Properties

Compound Name2-butyl-6-methylphenol;prop-2-enyl benzoate
PubChem CID174528633
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-butyl-6-methylphenol;prop-2-enyl benzoate
SMILESC=CCOC(=O)c1ccccc1.CCCCc1cccc(C)c1O
InChIInChI=1S/C11H16O.C10H10O2/c1-3-4-7-10-8-5-6-9(2)11(10)12;1-2-8-12-10(11)9-6-4-3-5-7-9/h5-6,8,12H,3-4,7H2,1-2H3;2-7H,1,8H2
InChIKeyRQYSNRPAEDVSCM-UHFFFAOYSA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-methylphenol;2-methylaniline
CID 70417016
2-methyl-6-undecylphenol
CID 174998801
formic acid;prop-2-enyl benzoate
CID 174813743
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
butyl benzoate;2-butylbenzoic acid
CID 159034222
prop-2-enyl 3-phenylbenzoate
CID 22594829
(111C)butyl benzoate
CID 11994383
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313
3-butyl-2-hydroxybenzoic acid
CID 18681512
1,1'-biphenyl;butyl benzoate
CID 67401065
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methylphenol;prop-2-enyl benzoate?
The IUPAC name of 2-butyl-6-methylphenol;prop-2-enyl benzoate (CID 174528633) is 2-butyl-6-methylphenol;prop-2-enyl benzoate.
What is the SMILES notation for 2-butyl-6-methylphenol;prop-2-enyl benzoate?
The canonical SMILES for 2-butyl-6-methylphenol;prop-2-enyl benzoate is C=CCOC(=O)c1ccccc1.CCCCc1cccc(C)c1O.
What is the InChIKey of 2-butyl-6-methylphenol;prop-2-enyl benzoate?
The InChIKey is RQYSNRPAEDVSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H10O2/c1-3-4-7-10-8-5-6-9(2)11(10)12;1-2-8-12-10(11)9-6-4-3-5-7-9/h5-6,8,12H,3-4,7H2,1-2H3;2-7H,1,8H2.
What are the key properties of 2-butyl-6-methylphenol;prop-2-enyl benzoate?
2-butyl-6-methylphenol;prop-2-enyl benzoate has a molecular weight of 326.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methylphenol;prop-2-enyl benzoate is sourced from PubChem (CID 174528633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).