methyl 4-(2-methylbutoxy)benzoate

C13H18O3 — CID 18342003

IUPACmethyl 4-(2-methylbutoxy)benzoate
SMILESCCC(C)COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O3/c1-4-10(2)9-16-12-7-5-11(6-8-12)13(14)15-3/h5-8,10H,4,9H2,1-3H3
InChIKeyBAMCFGQBADMYOF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-(2-methylbutoxy)benzoate

methyl 4-(2-methylbutoxy)benzoate (PubChem CID 18342003) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-(2-methylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylbutoxy)benzoate
PubChem CID18342003
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-(2-methylbutoxy)benzoate
SMILESCCC(C)COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O3/c1-4-10(2)9-16-12-7-5-11(6-8-12)13(14)15-3/h5-8,10H,4,9H2,1-3H3
InChIKeyBAMCFGQBADMYOF-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
CID 54378980
[4-(2-methylbutoxy)phenyl] propanoate
CID 174669628
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 4-methoxycarbonyloxybenzoate
CID 584598
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylbutoxy)benzoate?
The IUPAC name of methyl 4-(2-methylbutoxy)benzoate (CID 18342003) is methyl 4-(2-methylbutoxy)benzoate.
What is the SMILES notation for methyl 4-(2-methylbutoxy)benzoate?
The canonical SMILES for methyl 4-(2-methylbutoxy)benzoate is CCC(C)COc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-methylbutoxy)benzoate?
The InChIKey is BAMCFGQBADMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(2)9-16-12-7-5-11(6-8-12)13(14)15-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 4-(2-methylbutoxy)benzoate?
methyl 4-(2-methylbutoxy)benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylbutoxy)benzoate is sourced from PubChem (CID 18342003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).