2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate

C30H48O10 — CID 58624979

IUPAC2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate
SMILESCC(=O)CC(=O)OCCOCCOCCOC(=O)C1CC(C(=O)C(C)(C)C)C(C(=O)C(C)(C)C)C1C(=O)C(C)C
InChIInChI=1S/C30H48O10/c1-18(2)25(33)23-21(17-20(26(34)29(4,5)6)24(23)27(35)30(7,8)9)28(36)40-15-13-38-11-10-37-12-14-39-22(32)16-19(3)31/h18,20-21,23-24H,10-17H2,1-9H3
InChIKeyINFRHTLSBGVQII-UHFFFAOYSA-N
MW568.70 g/mol
LogP3.41
Rot. Bonds16

About 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate

2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate (PubChem CID 58624979) has the molecular formula C30H48O10 and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate
PubChem CID58624979
Molecular FormulaC30H48O10
Molecular Weight568.70 g/mol
Exact Mass568.32
IUPAC Name2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate
SMILESCC(=O)CC(=O)OCCOCCOCCOC(=O)C1CC(C(=O)C(C)(C)C)C(C(=O)C(C)(C)C)C1C(=O)C(C)C
InChIInChI=1S/C30H48O10/c1-18(2)25(33)23-21(17-20(26(34)29(4,5)6)24(23)27(35)30(7,8)9)28(36)40-15-13-38-11-10-37-12-14-39-22(32)16-19(3)31/h18,20-21,23-24H,10-17H2,1-9H3
InChIKeyINFRHTLSBGVQII-UHFFFAOYSA-N
XLogP3.41
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate?
The IUPAC name of 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate (CID 58624979) is 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate?
The canonical SMILES for 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate is CC(=O)CC(=O)OCCOCCOCCOC(=O)C1CC(C(=O)C(C)(C)C)C(C(=O)C(C)(C)C)C1C(=O)C(C)C.
What is the InChIKey of 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate?
The InChIKey is INFRHTLSBGVQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O10/c1-18(2)25(33)23-21(17-20(26(34)29(4,5)6)24(23)27(35)30(7,8)9)28(36)40-15-13-38-11-10-37-12-14-39-22(32)16-19(3)31/h18,20-21,23-24H,10-17H2,1-9H3.
What are the key properties of 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate?
2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 3.41, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3,4-bis(2,2-dimethylpropanoyl)-2-(2-methylpropanoyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 58624979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).