3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate

C12H13O6- — CID 170984662

IUPAC3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
SMILESCOCCOc1cc(C(=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C12H14O6/c1-16-3-4-18-10-6-8(11(13)14)5-9(7-10)12(15)17-2/h5-7H,3-4H2,1-2H3,(H,13,14)/p-1
InChIKeyVDMWCEVJILEBCJ-UHFFFAOYSA-M
MW253.23 g/mol
LogP-0.14
Rot. Bonds6

About 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate

3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate (PubChem CID 170984662) has the molecular formula C12H13O6- and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Name3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
PubChem CID170984662
Molecular FormulaC12H13O6-
Molecular Weight253.23 g/mol
Exact Mass253.07
IUPAC Name3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
SMILESCOCCOc1cc(C(=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C12H14O6/c1-16-3-4-18-10-6-8(11(13)14)5-9(7-10)12(15)17-2/h5-7H,3-4H2,1-2H3,(H,13,14)/p-1
InChIKeyVDMWCEVJILEBCJ-UHFFFAOYSA-M
XLogP-0.14
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-di(nonoxy)benzoate
CID 69305989
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
5-(oxidomethoxy)benzene-1,3-dicarboxylate
CID 59464901
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019
dimethyl 5-[2-[2-[(Z)-2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethylsulfanyl]-1,2-dicyanoethenyl]sulfanylethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 122393646

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate?
The IUPAC name of 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate (CID 170984662) is 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate.
What is the SMILES notation for 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate?
The canonical SMILES for 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate is COCCOc1cc(C(=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate?
The InChIKey is VDMWCEVJILEBCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O6/c1-16-3-4-18-10-6-8(11(13)14)5-9(7-10)12(15)17-2/h5-7H,3-4H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate?
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate has a molecular weight of 253.23 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 170984662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).