methyl 2-ethyl-4-(3-hydroxypropyl)benzoate

C13H18O3 — CID 146627356

IUPACmethyl 2-ethyl-4-(3-hydroxypropyl)benzoate
SMILESCCc1cc(CCCO)ccc1C(=O)OC
InChIInChI=1S/C13H18O3/c1-3-11-9-10(5-4-8-14)6-7-12(11)13(15)16-2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyXUQBKIYVBQSGCS-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-ethyl-4-(3-hydroxypropyl)benzoate

methyl 2-ethyl-4-(3-hydroxypropyl)benzoate (PubChem CID 146627356) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-hydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-hydroxypropyl)benzoate
PubChem CID146627356
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-ethyl-4-(3-hydroxypropyl)benzoate
SMILESCCc1cc(CCCO)ccc1C(=O)OC
InChIInChI=1S/C13H18O3/c1-3-11-9-10(5-4-8-14)6-7-12(11)13(15)16-2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyXUQBKIYVBQSGCS-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
methyl 2-chloro-4-octylbenzoate
CID 135308122
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate
CID 77231111
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
4-[2-(3-ethyl-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217777
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(3-hydroxypropyl)benzoate?
The IUPAC name of methyl 2-ethyl-4-(3-hydroxypropyl)benzoate (CID 146627356) is methyl 2-ethyl-4-(3-hydroxypropyl)benzoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-hydroxypropyl)benzoate?
The canonical SMILES for methyl 2-ethyl-4-(3-hydroxypropyl)benzoate is CCc1cc(CCCO)ccc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-hydroxypropyl)benzoate?
The InChIKey is XUQBKIYVBQSGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-11-9-10(5-4-8-14)6-7-12(11)13(15)16-2/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(3-hydroxypropyl)benzoate?
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate has a molecular weight of 222.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-hydroxypropyl)benzoate is sourced from PubChem (CID 146627356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).