4-(2,3-dimethylphenoxy)butyl acetate

C14H20O3 — CID 69169507

IUPAC4-(2,3-dimethylphenoxy)butyl acetate
SMILESCC(=O)OCCCCOc1cccc(C)c1C
InChIInChI=1S/C14H20O3/c1-11-7-6-8-14(12(11)2)17-10-5-4-9-16-13(3)15/h6-8H,4-5,9-10H2,1-3H3
InChIKeyITHPWWDSYFCNIY-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds6

About 4-(2,3-dimethylphenoxy)butyl acetate

4-(2,3-dimethylphenoxy)butyl acetate (PubChem CID 69169507) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)butyl acetate.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)butyl acetate
PubChem CID69169507
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(2,3-dimethylphenoxy)butyl acetate
SMILESCC(=O)OCCCCOc1cccc(C)c1C
InChIInChI=1S/C14H20O3/c1-11-7-6-8-14(12(11)2)17-10-5-4-9-16-13(3)15/h6-8H,4-5,9-10H2,1-3H3
InChIKeyITHPWWDSYFCNIY-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
4-(2,3-dimethylphenoxy)butanehydrazide
CID 63574436
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
ethyl N-[2-(2,3-dimethylphenoxy)ethyl]carbamate
CID 113100948
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
2-[6-(3-amino-2-methylphenoxy)hexoxy]-6-methylaniline
CID 146356235
3-(2-chlorophenoxy)propyl acetate
CID 59706608
4-(2-methylphenyl)butyl acetate
CID 145430143
5-(2,3-dimethylphenoxy)-N-methylpentan-1-amine
CID 62455061

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)butyl acetate?
The IUPAC name of 4-(2,3-dimethylphenoxy)butyl acetate (CID 69169507) is 4-(2,3-dimethylphenoxy)butyl acetate.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)butyl acetate?
The canonical SMILES for 4-(2,3-dimethylphenoxy)butyl acetate is CC(=O)OCCCCOc1cccc(C)c1C.
What is the InChIKey of 4-(2,3-dimethylphenoxy)butyl acetate?
The InChIKey is ITHPWWDSYFCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-7-6-8-14(12(11)2)17-10-5-4-9-16-13(3)15/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 4-(2,3-dimethylphenoxy)butyl acetate?
4-(2,3-dimethylphenoxy)butyl acetate has a molecular weight of 236.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenoxy)butyl acetate is sourced from PubChem (CID 69169507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).