2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid

C18H28O4 — CID 170442949

IUPAC2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid
SMILESCC(C)C1(OC(=O)C(C)(C)C(=O)O)CC2CC1C1CCCC21
InChIInChI=1S/C18H28O4/c1-10(2)18(22-16(21)17(3,4)15(19)20)9-11-8-14(18)13-7-5-6-12(11)13/h10-14H,5-9H2,1-4H3,(H,19,20)
InChIKeyJLIIJSRFBGTEGU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.49
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid

2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid (PubChem CID 170442949) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid
PubChem CID170442949
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid
SMILESCC(C)C1(OC(=O)C(C)(C)C(=O)O)CC2CC1C1CCCC21
InChIInChI=1S/C18H28O4/c1-10(2)18(22-16(21)17(3,4)15(19)20)9-11-8-14(18)13-7-5-6-12(11)13/h10-14H,5-9H2,1-4H3,(H,19,20)
InChIKeyJLIIJSRFBGTEGU-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid (CID 170442949) is 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid is CC(C)C1(OC(=O)C(C)(C)C(=O)O)CC2CC1C1CCCC21.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid?
The InChIKey is JLIIJSRFBGTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-10(2)18(22-16(21)17(3,4)15(19)20)9-11-8-14(18)13-7-5-6-12(11)13/h10-14H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid?
2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propanoic acid is sourced from PubChem (CID 170442949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).