pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid

C15H20O2 — CID 12651136

IUPACpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid
SMILESO=C(O)C1C2CC3C4CC5CC3C1C(C5)C4C2
InChIInChI=1S/C15H20O2/c16-15(17)13-7-4-9-8-1-6-2-11(9)14(13)12(3-6)10(8)5-7/h6-14H,1-5H2,(H,16,17)
InChIKeyITYGSFVLZZPKCH-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.64
Rot. Bonds1

About pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid

pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid (PubChem CID 12651136) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid.

Molecular Properties

Compound Namepentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid
PubChem CID12651136
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namepentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid
SMILESO=C(O)C1C2CC3C4CC5CC3C1C(C5)C4C2
InChIInChI=1S/C15H20O2/c16-15(17)13-7-4-9-8-1-6-2-11(9)14(13)12(3-6)10(8)5-7/h6-14H,1-5H2,(H,16,17)
InChIKeyITYGSFVLZZPKCH-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid?
The IUPAC name of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid (CID 12651136) is pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid.
What is the SMILES notation for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid?
The canonical SMILES for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid is O=C(O)C1C2CC3C4CC5CC3C1C(C5)C4C2.
What is the InChIKey of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid?
The InChIKey is ITYGSFVLZZPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c16-15(17)13-7-4-9-8-1-6-2-11(9)14(13)12(3-6)10(8)5-7/h6-14H,1-5H2,(H,16,17).
What are the key properties of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid?
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid has a molecular weight of 232.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3-carboxylic acid is sourced from PubChem (CID 12651136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).