(4-butoxy-3,5-dimethylphenyl) acetate

C14H20O3 — CID 91036893

IUPAC(4-butoxy-3,5-dimethylphenyl) acetate
SMILESCCCCOc1c(C)cc(OC(C)=O)cc1C
InChIInChI=1S/C14H20O3/c1-5-6-7-16-14-10(2)8-13(9-11(14)3)17-12(4)15/h8-9H,5-7H2,1-4H3
InChIKeyIKEZMEVRIPSHMK-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.41
Rot. Bonds5

About (4-butoxy-3,5-dimethylphenyl) acetate

(4-butoxy-3,5-dimethylphenyl) acetate (PubChem CID 91036893) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4-butoxy-3,5-dimethylphenyl) acetate.

Molecular Properties

Compound Name(4-butoxy-3,5-dimethylphenyl) acetate
PubChem CID91036893
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4-butoxy-3,5-dimethylphenyl) acetate
SMILESCCCCOc1c(C)cc(OC(C)=O)cc1C
InChIInChI=1S/C14H20O3/c1-5-6-7-16-14-10(2)8-13(9-11(14)3)17-12(4)15/h8-9H,5-7H2,1-4H3
InChIKeyIKEZMEVRIPSHMK-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.41
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-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
CID 71097490
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
CID 22899382
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
4-butoxy-2,6-diethylphenol;4-butoxy-2,6-dimethylphenol
CID 175396015
[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
CID 140978256
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
ethane;5-methoxy-1,3-dimethyl-2-propoxybenzene
CID 90702699
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3,5-dimethylphenyl) acetate?
The IUPAC name of (4-butoxy-3,5-dimethylphenyl) acetate (CID 91036893) is (4-butoxy-3,5-dimethylphenyl) acetate.
What is the SMILES notation for (4-butoxy-3,5-dimethylphenyl) acetate?
The canonical SMILES for (4-butoxy-3,5-dimethylphenyl) acetate is CCCCOc1c(C)cc(OC(C)=O)cc1C.
What is the InChIKey of (4-butoxy-3,5-dimethylphenyl) acetate?
The InChIKey is IKEZMEVRIPSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-7-16-14-10(2)8-13(9-11(14)3)17-12(4)15/h8-9H,5-7H2,1-4H3.
What are the key properties of (4-butoxy-3,5-dimethylphenyl) acetate?
(4-butoxy-3,5-dimethylphenyl) acetate has a molecular weight of 236.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3,5-dimethylphenyl) acetate is sourced from PubChem (CID 91036893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).