2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate

C24H32O10 — CID 155795838

IUPAC2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCCCCC(CCC(=O)OCCOC(C)=O)C(=O)OCCOC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C24H32O10/c1-4-5-8-18(11-12-21(26)32-14-13-31-17(2)25)22(27)33-15-16-34-24(29)20-10-7-6-9-19(20)23(28)30-3/h6-7,9-10,18H,4-5,8,11-16H2,1-3H3
InChIKeyXXIBCAWXJNVHRL-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.87
Rot. Bonds15

About 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 155795838) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID155795838
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCCCCC(CCC(=O)OCCOC(C)=O)C(=O)OCCOC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C24H32O10/c1-4-5-8-18(11-12-21(26)32-14-13-31-17(2)25)22(27)33-15-16-34-24(29)20-10-7-6-9-19(20)23(28)30-3/h6-7,9-10,18H,4-5,8,11-16H2,1-3H3
InChIKeyXXIBCAWXJNVHRL-UHFFFAOYSA-N
XLogP2.87
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
CID 172705473
CID 172705473
dibutyl 2-propylpentanedioate
CID 175323703
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 155795838) is 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is CCCCC(CCC(=O)OCCOC(C)=O)C(=O)OCCOC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is XXIBCAWXJNVHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O10/c1-4-5-8-18(11-12-21(26)32-14-13-31-17(2)25)22(27)33-15-16-34-24(29)20-10-7-6-9-19(20)23(28)30-3/h6-7,9-10,18H,4-5,8,11-16H2,1-3H3.
What are the key properties of 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 480.51 g/mol, XLogP of 2.87, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-[3-(2-acetyloxyethoxy)-3-oxopropyl]hexanoyloxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 155795838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).