4-(2-methylphenyl)butyl acetate

C13H18O2 — CID 145430143

IUPAC4-(2-methylphenyl)butyl acetate
SMILESCC(=O)OCCCCc1ccccc1C
InChIInChI=1S/C13H18O2/c1-11-7-3-4-8-13(11)9-5-6-10-15-12(2)14/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyIQOBZTFTTLDWFP-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.88
Rot. Bonds5

About 4-(2-methylphenyl)butyl acetate

4-(2-methylphenyl)butyl acetate (PubChem CID 145430143) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(2-methylphenyl)butyl acetate.

Molecular Properties

Compound Name4-(2-methylphenyl)butyl acetate
PubChem CID145430143
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(2-methylphenyl)butyl acetate
SMILESCC(=O)OCCCCc1ccccc1C
InChIInChI=1S/C13H18O2/c1-11-7-3-4-8-13(11)9-5-6-10-15-12(2)14/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyIQOBZTFTTLDWFP-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.88
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

bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
CID 175027076
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
3-[(2-methylphenyl)methylamino]propyl acetate
CID 82533271
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
ethane;(2-methylphenyl)methyl acetate
CID 143177732
4-(2-methylphenyl)butanamide
CID 22103596
3-(5-chloro-2-methylphenyl)propyl acetate
CID 18984733
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
4-(4-iodophenyl)butyl acetate
CID 67358099
N-methoxy-4-(2-methylphenyl)butanamide
CID 110611839
1-methyl-2-pentylbenzene
CID 524553
5-[(2-bromophenyl)methyl-methylamino]pentyl acetate
CID 118630602

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)butyl acetate?
The IUPAC name of 4-(2-methylphenyl)butyl acetate (CID 145430143) is 4-(2-methylphenyl)butyl acetate.
What is the SMILES notation for 4-(2-methylphenyl)butyl acetate?
The canonical SMILES for 4-(2-methylphenyl)butyl acetate is CC(=O)OCCCCc1ccccc1C.
What is the InChIKey of 4-(2-methylphenyl)butyl acetate?
The InChIKey is IQOBZTFTTLDWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11-7-3-4-8-13(11)9-5-6-10-15-12(2)14/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 4-(2-methylphenyl)butyl acetate?
4-(2-methylphenyl)butyl acetate has a molecular weight of 206.28 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)butyl acetate is sourced from PubChem (CID 145430143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).