2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid

C20H30O5 — CID 131752211

IUPAC2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC23CC(CCC2C1(C)CC(=O)O)C1(C)OC31
InChIInChI=1S/C20H30O5/c1-17(2,16(23)24)12-7-8-20-9-11(19(4)15(20)25-19)5-6-13(20)18(12,3)10-14(21)22/h11-13,15H,5-10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyQGTMYAPGXJWNQR-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.56
Rot. Bonds4

About 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid

2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid (PubChem CID 131752211) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid
PubChem CID131752211
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCC23CC(CCC2C1(C)CC(=O)O)C1(C)OC31
InChIInChI=1S/C20H30O5/c1-17(2,16(23)24)12-7-8-20-9-11(19(4)15(20)25-19)5-6-13(20)18(12,3)10-14(21)22/h11-13,15H,5-10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyQGTMYAPGXJWNQR-UHFFFAOYSA-N
XLogP3.56
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid (CID 131752211) is 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCC23CC(CCC2C1(C)CC(=O)O)C1(C)OC31.
What is the InChIKey of 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid?
The InChIKey is QGTMYAPGXJWNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-17(2,16(23)24)12-7-8-20-9-11(19(4)15(20)25-19)5-6-13(20)18(12,3)10-14(21)22/h11-13,15H,5-10H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid?
2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 131752211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).