4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid

C14H15ClO3 — CID 19098239

IUPAC4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid
SMILESCC1CC2CC(C1)c1cc(Cl)cc(C(=O)O)c1O2
InChIInChI=1S/C14H15ClO3/c1-7-2-8-4-10(3-7)18-13-11(8)5-9(15)6-12(13)14(16)17/h5-8,10H,2-4H2,1H3,(H,16,17)
InChIKeyHOMVYHMWQPHSSO-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.70
Rot. Bonds1

About 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid

4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid (PubChem CID 19098239) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid.

Molecular Properties

Compound Name4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid
PubChem CID19098239
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid
SMILESCC1CC2CC(C1)c1cc(Cl)cc(C(=O)O)c1O2
InChIInChI=1S/C14H15ClO3/c1-7-2-8-4-10(3-7)18-13-11(8)5-9(15)6-12(13)14(16)17/h5-8,10H,2-4H2,1H3,(H,16,17)
InChIKeyHOMVYHMWQPHSSO-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid?
The IUPAC name of 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid (CID 19098239) is 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid.
What is the SMILES notation for 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid?
The canonical SMILES for 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid is CC1CC2CC(C1)c1cc(Cl)cc(C(=O)O)c1O2.
What is the InChIKey of 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid?
The InChIKey is HOMVYHMWQPHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-7-2-8-4-10(3-7)18-13-11(8)5-9(15)6-12(13)14(16)17/h5-8,10H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid?
4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid has a molecular weight of 266.72 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxylic acid is sourced from PubChem (CID 19098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).