6-[4-(4-methylphenyl)phenyl]hexyl propanoate

C22H28O2 — CID 101128316

IUPAC6-[4-(4-methylphenyl)phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28O2/c1-3-22(23)24-17-7-5-4-6-8-19-11-15-21(16-12-19)20-13-9-18(2)10-14-20/h9-16H,3-8,17H2,1-2H3
InChIKeyCGAGGWYNAXOWCV-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.72
Rot. Bonds9

About 6-[4-(4-methylphenyl)phenyl]hexyl propanoate

6-[4-(4-methylphenyl)phenyl]hexyl propanoate (PubChem CID 101128316) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 6-[4-(4-methylphenyl)phenyl]hexyl propanoate.

Molecular Properties

Compound Name6-[4-(4-methylphenyl)phenyl]hexyl propanoate
PubChem CID101128316
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name6-[4-(4-methylphenyl)phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28O2/c1-3-22(23)24-17-7-5-4-6-8-19-11-15-21(16-12-19)20-13-9-18(2)10-14-20/h9-16H,3-8,17H2,1-2H3
InChIKeyCGAGGWYNAXOWCV-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate
CID 177477385
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
14-propanoyloxytetradecyl propanoate
CID 100931915
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate
CID 54202693
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylphenyl)phenyl]hexyl propanoate?
The IUPAC name of 6-[4-(4-methylphenyl)phenyl]hexyl propanoate (CID 101128316) is 6-[4-(4-methylphenyl)phenyl]hexyl propanoate.
What is the SMILES notation for 6-[4-(4-methylphenyl)phenyl]hexyl propanoate?
The canonical SMILES for 6-[4-(4-methylphenyl)phenyl]hexyl propanoate is CCC(=O)OCCCCCCc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[4-(4-methylphenyl)phenyl]hexyl propanoate?
The InChIKey is CGAGGWYNAXOWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-22(23)24-17-7-5-4-6-8-19-11-15-21(16-12-19)20-13-9-18(2)10-14-20/h9-16H,3-8,17H2,1-2H3.
What are the key properties of 6-[4-(4-methylphenyl)phenyl]hexyl propanoate?
6-[4-(4-methylphenyl)phenyl]hexyl propanoate has a molecular weight of 324.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylphenyl)phenyl]hexyl propanoate is sourced from PubChem (CID 101128316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).