7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid

C25H42O10 — CID 20798545

IUPAC7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid
SMILESC=COCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC)C(=O)O)C(=O)OCCO
InChIInChI=1S/C25H42O10/c1-9-23(5,20(30)32-8)16-24(6,18(27)28)17-25(7,21(31)34-12-11-26)15-22(3,4)19(29)35-14-13-33-10-2/h10,26H,2,9,11-17H2,1,3-8H3,(H,27,28)
InChIKeyXIXVSNGJBUDQAU-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.11
Rot. Bonds17

About 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid

7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid (PubChem CID 20798545) has the molecular formula C25H42O10 and a molecular weight of 502.60 g/mol. Its IUPAC name is 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid
PubChem CID20798545
Molecular FormulaC25H42O10
Molecular Weight502.60 g/mol
Exact Mass502.28
IUPAC Name7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid
SMILESC=COCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC)C(=O)O)C(=O)OCCO
InChIInChI=1S/C25H42O10/c1-9-23(5,20(30)32-8)16-24(6,18(27)28)17-25(7,21(31)34-12-11-26)15-22(3,4)19(29)35-14-13-33-10-2/h10,26H,2,9,11-17H2,1,3-8H3,(H,27,28)
InChIKeyXIXVSNGJBUDQAU-UHFFFAOYSA-N
XLogP3.11
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The IUPAC name of 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid (CID 20798545) is 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The canonical SMILES for 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid is C=COCCOC(=O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC)C(=O)O)C(=O)OCCO.
What is the InChIKey of 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The InChIKey is XIXVSNGJBUDQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O10/c1-9-23(5,20(30)32-8)16-24(6,18(27)28)17-25(7,21(31)34-12-11-26)15-22(3,4)19(29)35-14-13-33-10-2/h10,26H,2,9,11-17H2,1,3-8H3,(H,27,28).
What are the key properties of 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid has a molecular weight of 502.60 g/mol, XLogP of 3.11, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethenoxyethoxy)-4-(2-hydroxyethoxycarbonyl)-2-(2-methoxycarbonyl-2-methylbutyl)-2,4,6,6-tetramethyl-7-oxoheptanoic acid is sourced from PubChem (CID 20798545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).