(4-butanoyloxy-3,5-dimethylphenyl) butanoate

C16H22O4 — CID 54238808

IUPAC(4-butanoyloxy-3,5-dimethylphenyl) butanoate
SMILESCCCC(=O)Oc1cc(C)c(OC(=O)CCC)c(C)c1
InChIInChI=1S/C16H22O4/c1-5-7-14(17)19-13-9-11(3)16(12(4)10-13)20-15(18)8-6-2/h9-10H,5-8H2,1-4H3
InChIKeyQOMPJMJFEYWXPG-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.71
Rot. Bonds6

About (4-butanoyloxy-3,5-dimethylphenyl) butanoate

(4-butanoyloxy-3,5-dimethylphenyl) butanoate (PubChem CID 54238808) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4-butanoyloxy-3,5-dimethylphenyl) butanoate.

Molecular Properties

Compound Name(4-butanoyloxy-3,5-dimethylphenyl) butanoate
PubChem CID54238808
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4-butanoyloxy-3,5-dimethylphenyl) butanoate
SMILESCCCC(=O)Oc1cc(C)c(OC(=O)CCC)c(C)c1
InChIInChI=1S/C16H22O4/c1-5-7-14(17)19-13-9-11(3)16(12(4)10-13)20-15(18)8-6-2/h9-10H,5-8H2,1-4H3
InChIKeyQOMPJMJFEYWXPG-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-methylphenyl) butanoate
CID 70345434
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
(3,4-dimethylphenyl) octanoate
CID 91711444
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
[4-hydroxy-3,5-bis(prop-2-enyl)phenyl] butanoate
CID 174367755
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674

Frequently Asked Questions

What is the IUPAC name of (4-butanoyloxy-3,5-dimethylphenyl) butanoate?
The IUPAC name of (4-butanoyloxy-3,5-dimethylphenyl) butanoate (CID 54238808) is (4-butanoyloxy-3,5-dimethylphenyl) butanoate.
What is the SMILES notation for (4-butanoyloxy-3,5-dimethylphenyl) butanoate?
The canonical SMILES for (4-butanoyloxy-3,5-dimethylphenyl) butanoate is CCCC(=O)Oc1cc(C)c(OC(=O)CCC)c(C)c1.
What is the InChIKey of (4-butanoyloxy-3,5-dimethylphenyl) butanoate?
The InChIKey is QOMPJMJFEYWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-7-14(17)19-13-9-11(3)16(12(4)10-13)20-15(18)8-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of (4-butanoyloxy-3,5-dimethylphenyl) butanoate?
(4-butanoyloxy-3,5-dimethylphenyl) butanoate has a molecular weight of 278.35 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyloxy-3,5-dimethylphenyl) butanoate is sourced from PubChem (CID 54238808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).