2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid

C24H34O7 — CID 23400825

IUPAC2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid
SMILESCCC1(OC(=O)C(C)(C)C2C(=O)OC(=O)C2C(C)(C)C(=O)O)CC2CC1C1CCCC21
InChIInChI=1S/C24H34O7/c1-6-24(11-12-10-15(24)14-9-7-8-13(12)14)31-21(29)23(4,5)17-16(18(25)30-19(17)26)22(2,3)20(27)28/h12-17H,6-11H2,1-5H3,(H,27,28)
InChIKeyMSHNFLVXVUIRQU-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.59
Rot. Bonds6

About 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid

2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid (PubChem CID 23400825) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid
PubChem CID23400825
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid
SMILESCCC1(OC(=O)C(C)(C)C2C(=O)OC(=O)C2C(C)(C)C(=O)O)CC2CC1C1CCCC21
InChIInChI=1S/C24H34O7/c1-6-24(11-12-10-15(24)14-9-7-8-13(12)14)31-21(29)23(4,5)17-16(18(25)30-19(17)26)22(2,3)20(27)28/h12-17H,6-11H2,1-5H3,(H,27,28)
InChIKeyMSHNFLVXVUIRQU-UHFFFAOYSA-N
XLogP3.59
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid (CID 23400825) is 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid is CCC1(OC(=O)C(C)(C)C2C(=O)OC(=O)C2C(C)(C)C(=O)O)CC2CC1C1CCCC21.
What is the InChIKey of 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid?
The InChIKey is MSHNFLVXVUIRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-6-24(11-12-10-15(24)14-9-7-8-13(12)14)31-21(29)23(4,5)17-16(18(25)30-19(17)26)22(2,3)20(27)28/h12-17H,6-11H2,1-5H3,(H,27,28).
What are the key properties of 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid?
2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid has a molecular weight of 434.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 23400825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).