(4-acetylphenyl) hexanoate

C14H18O3 — CID 12627444

IUPAC(4-acetylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-14(16)17-13-9-7-12(8-10-13)11(2)15/h7-10H,3-6H2,1-2H3
InChIKeyBYZNTONABGXLNP-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.37
Rot. Bonds6

About (4-acetylphenyl) hexanoate

(4-acetylphenyl) hexanoate (PubChem CID 12627444) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (4-acetylphenyl) hexanoate.

Molecular Properties

Compound Name(4-acetylphenyl) hexanoate
PubChem CID12627444
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(4-acetylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-14(16)17-13-9-7-12(8-10-13)11(2)15/h7-10H,3-6H2,1-2H3
InChIKeyBYZNTONABGXLNP-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-pentanoyloxybenzoic acid
CID 22756882
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) hexanoate?
The IUPAC name of (4-acetylphenyl) hexanoate (CID 12627444) is (4-acetylphenyl) hexanoate.
What is the SMILES notation for (4-acetylphenyl) hexanoate?
The canonical SMILES for (4-acetylphenyl) hexanoate is CCCCCC(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) hexanoate?
The InChIKey is BYZNTONABGXLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-6-14(16)17-13-9-7-12(8-10-13)11(2)15/h7-10H,3-6H2,1-2H3.
What are the key properties of (4-acetylphenyl) hexanoate?
(4-acetylphenyl) hexanoate has a molecular weight of 234.30 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) hexanoate is sourced from PubChem (CID 12627444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).