dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate

C16H22O5 — CID 42640367

IUPACdimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCc1cc(C(=O)OC)c(CC)c(C(=O)OC)c1O
InChIInChI=1S/C16H22O5/c1-5-7-8-10-9-12(15(18)20-3)11(6-2)13(14(10)17)16(19)21-4/h9,17H,5-8H2,1-4H3
InChIKeyLROWDSIBWLXACY-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate

dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate (PubChem CID 42640367) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
PubChem CID42640367
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
SMILESCCCCc1cc(C(=O)OC)c(CC)c(C(=O)OC)c1O
InChIInChI=1S/C16H22O5/c1-5-7-8-10-9-12(15(18)20-3)11(6-2)13(14(10)17)16(19)21-4/h9,17H,5-8H2,1-4H3
InChIKeyLROWDSIBWLXACY-UHFFFAOYSA-N
XLogP2.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate (CID 42640367) is dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate is CCCCc1cc(C(=O)OC)c(CC)c(C(=O)OC)c1O.
What is the InChIKey of dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is LROWDSIBWLXACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-7-8-10-9-12(15(18)20-3)11(6-2)13(14(10)17)16(19)21-4/h9,17H,5-8H2,1-4H3.
What are the key properties of dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate?
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 42640367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).