2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid

C28H42O8 — CID 20675682

IUPAC2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid
SMILESCCCOC(C)Oc1ccc(C(CC(C)C(=O)O)CC(C)(CC)C(=O)OC2(C)CCOC(=O)C2)cc1
InChIInChI=1S/C28H42O8/c1-7-14-33-20(4)35-23-11-9-21(10-12-23)22(16-19(3)25(30)31)17-27(5,8-2)26(32)36-28(6)13-15-34-24(29)18-28/h9-12,19-20,22H,7-8,13-18H2,1-6H3,(H,30,31)
InChIKeyCSVAJQADQAIDTH-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.48
Rot. Bonds14

About 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid

2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid (PubChem CID 20675682) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid.

Molecular Properties

Compound Name2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid
PubChem CID20675682
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid
SMILESCCCOC(C)Oc1ccc(C(CC(C)C(=O)O)CC(C)(CC)C(=O)OC2(C)CCOC(=O)C2)cc1
InChIInChI=1S/C28H42O8/c1-7-14-33-20(4)35-23-11-9-21(10-12-23)22(16-19(3)25(30)31)17-27(5,8-2)26(32)36-28(6)13-15-34-24(29)18-28/h9-12,19-20,22H,7-8,13-18H2,1-6H3,(H,30,31)
InChIKeyCSVAJQADQAIDTH-UHFFFAOYSA-N
XLogP5.48
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid?
The IUPAC name of 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid (CID 20675682) is 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid.
What is the SMILES notation for 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid?
The canonical SMILES for 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid is CCCOC(C)Oc1ccc(C(CC(C)C(=O)O)CC(C)(CC)C(=O)OC2(C)CCOC(=O)C2)cc1.
What is the InChIKey of 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid?
The InChIKey is CSVAJQADQAIDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-7-14-33-20(4)35-23-11-9-21(10-12-23)22(16-19(3)25(30)31)17-27(5,8-2)26(32)36-28(6)13-15-34-24(29)18-28/h9-12,19-20,22H,7-8,13-18H2,1-6H3,(H,30,31).
What are the key properties of 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid?
2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid has a molecular weight of 506.64 g/mol, XLogP of 5.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-4-[4-(1-propoxyethoxy)phenyl]octanoic acid is sourced from PubChem (CID 20675682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).