1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate

C23H30O7 — CID 158421416

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccccc2)CCC(=O)C1
InChIInChI=1S/C23H30O7/c1-4-22(2,3)21(27)29-15-14-28-19(25)10-11-20(26)30-23(13-12-18(24)16-23)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3
InChIKeyPXQBAUNESKGQJQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.48
Rot. Bonds10

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate (PubChem CID 158421416) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate
PubChem CID158421416
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccccc2)CCC(=O)C1
InChIInChI=1S/C23H30O7/c1-4-22(2,3)21(27)29-15-14-28-19(25)10-11-20(26)30-23(13-12-18(24)16-23)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3
InChIKeyPXQBAUNESKGQJQ-UHFFFAOYSA-N
XLogP3.48
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate (CID 158421416) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1(c2ccccc2)CCC(=O)C1.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate?
The InChIKey is PXQBAUNESKGQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c1-4-22(2,3)21(27)29-15-14-28-19(25)10-11-20(26)30-23(13-12-18(24)16-23)17-8-6-5-7-9-17/h5-9H,4,10-16H2,1-3H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate has a molecular weight of 418.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(3-oxo-1-phenylcyclopentyl) butanedioate is sourced from PubChem (CID 158421416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).