ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate

C30H52O7 — CID 139437987

IUPACethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate
SMILESCCOC(=O)C(C(C)C(C)(C)C1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C(C)(C)C(OC(C)=O)C(C)(C)C
InChIInChI=1S/C30H52O7/c1-16-35-22(32)19(29(12,13)30(14,15)25(27(7,8)9)36-18(3)31)17(2)28(10,11)21-20(26(4,5)6)23(33)37-24(21)34/h17,19-21,25H,16H2,1-15H3
InChIKeyQZNYNIJXBOCVNG-UHFFFAOYSA-N
MW524.74 g/mol
LogP6.22
Rot. Bonds9

About ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate

ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate (PubChem CID 139437987) has the molecular formula C30H52O7 and a molecular weight of 524.74 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate
PubChem CID139437987
Molecular FormulaC30H52O7
Molecular Weight524.74 g/mol
Exact Mass524.37
IUPAC Nameethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate
SMILESCCOC(=O)C(C(C)C(C)(C)C1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C(C)(C)C(OC(C)=O)C(C)(C)C
InChIInChI=1S/C30H52O7/c1-16-35-22(32)19(29(12,13)30(14,15)25(27(7,8)9)36-18(3)31)17(2)28(10,11)21-20(26(4,5)6)23(33)37-24(21)34/h17,19-21,25H,16H2,1-15H3
InChIKeyQZNYNIJXBOCVNG-UHFFFAOYSA-N
XLogP6.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate?
The IUPAC name of ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate (CID 139437987) is ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate.
What is the SMILES notation for ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate?
The canonical SMILES for ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate is CCOC(=O)C(C(C)C(C)(C)C1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C(C)(C)C(OC(C)=O)C(C)(C)C.
What is the InChIKey of ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate?
The InChIKey is QZNYNIJXBOCVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O7/c1-16-35-22(32)19(29(12,13)30(14,15)25(27(7,8)9)36-18(3)31)17(2)28(10,11)21-20(26(4,5)6)23(33)37-24(21)34/h17,19-21,25H,16H2,1-15H3.
What are the key properties of ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate?
ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate has a molecular weight of 524.74 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-[3-(4-tert-butyl-2,5-dioxooxolan-3-yl)-3-methylbutan-2-yl]-3,3,4,4,6,6-hexamethylheptanoate is sourced from PubChem (CID 139437987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).