3-methoxybutyl 3-methoxybenzoate

C13H18O4 — CID 71869294

IUPAC3-methoxybutyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCC(C)OC)c1
InChIInChI=1S/C13H18O4/c1-10(15-2)7-8-17-13(14)11-5-4-6-12(9-11)16-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyJYPFYKHRPUWNGU-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds6

About 3-methoxybutyl 3-methoxybenzoate

3-methoxybutyl 3-methoxybenzoate (PubChem CID 71869294) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-methoxybutyl 3-methoxybenzoate.

Molecular Properties

Compound Name3-methoxybutyl 3-methoxybenzoate
PubChem CID71869294
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-methoxybutyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCC(C)OC)c1
InChIInChI=1S/C13H18O4/c1-10(15-2)7-8-17-13(14)11-5-4-6-12(9-11)16-3/h4-6,9-10H,7-8H2,1-3H3
InChIKeyJYPFYKHRPUWNGU-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;pentyl 3-methoxybenzoate
CID 175424879
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(dimethylamino)propyl 3-methoxybenzoate;hydrochloride
CID 2913040
4-methoxypentyl benzoate
CID 177401647
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
but-2-ynyl 3-methoxybenzoate
CID 166823882
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737017
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
CID 173265193
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
CID 7986023
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 3-methoxybenzoate?
The IUPAC name of 3-methoxybutyl 3-methoxybenzoate (CID 71869294) is 3-methoxybutyl 3-methoxybenzoate.
What is the SMILES notation for 3-methoxybutyl 3-methoxybenzoate?
The canonical SMILES for 3-methoxybutyl 3-methoxybenzoate is COc1cccc(C(=O)OCCC(C)OC)c1.
What is the InChIKey of 3-methoxybutyl 3-methoxybenzoate?
The InChIKey is JYPFYKHRPUWNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(15-2)7-8-17-13(14)11-5-4-6-12(9-11)16-3/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 3-methoxybutyl 3-methoxybenzoate?
3-methoxybutyl 3-methoxybenzoate has a molecular weight of 238.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 3-methoxybenzoate is sourced from PubChem (CID 71869294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).