2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate

C15H17O6- — CID 23547431

IUPAC2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate
SMILESCCC(C)(COC(=O)c1ccccc1C(=O)[O-])C(=O)OC
InChIInChI=1S/C15H18O6/c1-4-15(2,14(19)20-3)9-21-13(18)11-8-6-5-7-10(11)12(16)17/h5-8H,4,9H2,1-3H3,(H,16,17)/p-1
InChIKeyUKGAHEBENOAUHF-UHFFFAOYSA-M
MW293.30 g/mol
LogP0.80
Rot. Bonds6

About 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate

2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate (PubChem CID 23547431) has the molecular formula C15H17O6- and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate.

Molecular Properties

Compound Name2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate
PubChem CID23547431
Molecular FormulaC15H17O6-
Molecular Weight293.30 g/mol
Exact Mass293.10
IUPAC Name2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate
SMILESCCC(C)(COC(=O)c1ccccc1C(=O)[O-])C(=O)OC
InChIInChI=1S/C15H18O6/c1-4-15(2,14(19)20-3)9-21-13(18)11-8-6-5-7-10(11)12(16)17/h5-8H,4,9H2,1-3H3,(H,16,17)/p-1
InChIKeyUKGAHEBENOAUHF-UHFFFAOYSA-M
XLogP0.80
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 172836525
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate?
The IUPAC name of 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate (CID 23547431) is 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate.
What is the SMILES notation for 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate?
The canonical SMILES for 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate is CCC(C)(COC(=O)c1ccccc1C(=O)[O-])C(=O)OC.
What is the InChIKey of 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate?
The InChIKey is UKGAHEBENOAUHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O6/c1-4-15(2,14(19)20-3)9-21-13(18)11-8-6-5-7-10(11)12(16)17/h5-8H,4,9H2,1-3H3,(H,16,17)/p-1.
What are the key properties of 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate?
2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate has a molecular weight of 293.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonyl-2-methylbutoxy)carbonylbenzoate is sourced from PubChem (CID 23547431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).