butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

C18H24O6S — CID 90276172

IUPACbutyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(C=O)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C18H24O6S/c1-6-7-10-22-16(20)14-13(25-5)9-8-12(11-19)15(14)23-17(21)24-18(2,3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyMIBLHHSQAYDKTQ-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.49
Rot. Bonds7

About butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (PubChem CID 90276172) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namebutyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
PubChem CID90276172
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Namebutyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(C=O)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C18H24O6S/c1-6-7-10-22-16(20)14-13(25-5)9-8-12(11-19)15(14)23-17(21)24-18(2,3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyMIBLHHSQAYDKTQ-UHFFFAOYSA-N
XLogP4.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The IUPAC name of butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (CID 90276172) is butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.
What is the SMILES notation for butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The canonical SMILES for butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is CCCCOC(=O)c1c(SC)ccc(C=O)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The InChIKey is MIBLHHSQAYDKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S/c1-6-7-10-22-16(20)14-13(25-5)9-8-12(11-19)15(14)23-17(21)24-18(2,3)4/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate has a molecular weight of 368.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is sourced from PubChem (CID 90276172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).