2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid

C20H30O5 — CID 131752433

IUPAC2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid
SMILESC=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O
InChIInChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25)
InChIKeyDKUYNSVJKKPQRW-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.32
Rot. Bonds4

About 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid

2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid (PubChem CID 131752433) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid
PubChem CID131752433
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid
SMILESC=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O
InChIInChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25)
InChIKeyDKUYNSVJKKPQRW-UHFFFAOYSA-N
XLogP3.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid (CID 131752433) is 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid is C=C1C2CCC3C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC3(C2)C1O.
What is the InChIKey of 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid?
The InChIKey is DKUYNSVJKKPQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25).
What are the key properties of 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid?
2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid is sourced from PubChem (CID 131752433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).