1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20O4 — CID 155284155

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)OCC(CC23C=CC(CC2C(=O)O)C3)O1
InChIInChI=1S/C14H20O4/c1-13(2)17-8-10(18-13)7-14-4-3-9(6-14)5-11(14)12(15)16/h3-4,9-11H,5-8H2,1-2H3,(H,15,16)
InChIKeyCFXDAKAYZXFDCI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.19
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 155284155) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID155284155
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)OCC(CC23C=CC(CC2C(=O)O)C3)O1
InChIInChI=1S/C14H20O4/c1-13(2)17-8-10(18-13)7-14-4-3-9(6-14)5-11(14)12(15)16/h3-4,9-11H,5-8H2,1-2H3,(H,15,16)
InChIKeyCFXDAKAYZXFDCI-UHFFFAOYSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 155284155) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C)OCC(CC23C=CC(CC2C(=O)O)C3)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CFXDAKAYZXFDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)17-8-10(18-13)7-14-4-3-9(6-14)5-11(14)12(15)16/h3-4,9-11H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 155284155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).