methyl 3,5-bis(4-oxobutoxy)benzoate

C16H20O6 — CID 11209019

IUPACmethyl 3,5-bis(4-oxobutoxy)benzoate
SMILESCOC(=O)c1cc(OCCCC=O)cc(OCCCC=O)c1
InChIInChI=1S/C16H20O6/c1-20-16(19)13-10-14(21-8-4-2-6-17)12-15(11-13)22-9-5-3-7-18/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyDINUKTLCIUAKHD-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.19
Rot. Bonds11

About methyl 3,5-bis(4-oxobutoxy)benzoate

methyl 3,5-bis(4-oxobutoxy)benzoate (PubChem CID 11209019) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 3,5-bis(4-oxobutoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis(4-oxobutoxy)benzoate
PubChem CID11209019
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl 3,5-bis(4-oxobutoxy)benzoate
SMILESCOC(=O)c1cc(OCCCC=O)cc(OCCCC=O)c1
InChIInChI=1S/C16H20O6/c1-20-16(19)13-10-14(21-8-4-2-6-17)12-15(11-13)22-9-5-3-7-18/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyDINUKTLCIUAKHD-UHFFFAOYSA-N
XLogP2.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-oxobutoxy)benzoate
CID 25169734
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
4-(3,4,5-trimethylphenoxy)butanal
CID 142001168
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
CID 176714940
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(4-oxobutoxy)benzoate?
The IUPAC name of methyl 3,5-bis(4-oxobutoxy)benzoate (CID 11209019) is methyl 3,5-bis(4-oxobutoxy)benzoate.
What is the SMILES notation for methyl 3,5-bis(4-oxobutoxy)benzoate?
The canonical SMILES for methyl 3,5-bis(4-oxobutoxy)benzoate is COC(=O)c1cc(OCCCC=O)cc(OCCCC=O)c1.
What is the InChIKey of methyl 3,5-bis(4-oxobutoxy)benzoate?
The InChIKey is DINUKTLCIUAKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-20-16(19)13-10-14(21-8-4-2-6-17)12-15(11-13)22-9-5-3-7-18/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of methyl 3,5-bis(4-oxobutoxy)benzoate?
methyl 3,5-bis(4-oxobutoxy)benzoate has a molecular weight of 308.33 g/mol, XLogP of 2.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(4-oxobutoxy)benzoate is sourced from PubChem (CID 11209019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).