pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid

C16H20O4 — CID 615757

IUPACpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid
SMILESO=C(O)C1C2CC3C4CC5CC(C41)C(C2)C3(C(=O)O)C5
InChIInChI=1S/C16H20O4/c17-14(18)12-7-3-10-8-1-6-2-9(13(8)12)11(4-7)16(10,5-6)15(19)20/h6-13H,1-5H2,(H,17,18)(H,19,20)
InChIKeyRCBXWFPTFJUEOP-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.09
Rot. Bonds2

About pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid

pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid (PubChem CID 615757) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid.

Molecular Properties

Compound Namepentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid
PubChem CID615757
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namepentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid
SMILESO=C(O)C1C2CC3C4CC5CC(C41)C(C2)C3(C(=O)O)C5
InChIInChI=1S/C16H20O4/c17-14(18)12-7-3-10-8-1-6-2-9(13(8)12)11(4-7)16(10,5-6)15(19)20/h6-13H,1-5H2,(H,17,18)(H,19,20)
InChIKeyRCBXWFPTFJUEOP-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid?
The IUPAC name of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid (CID 615757) is pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid.
What is the SMILES notation for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid?
The canonical SMILES for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid is O=C(O)C1C2CC3C4CC5CC(C41)C(C2)C3(C(=O)O)C5.
What is the InChIKey of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid?
The InChIKey is RCBXWFPTFJUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-14(18)12-7-3-10-8-1-6-2-9(13(8)12)11(4-7)16(10,5-6)15(19)20/h6-13H,1-5H2,(H,17,18)(H,19,20).
What are the key properties of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid?
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1,5-dicarboxylic acid is sourced from PubChem (CID 615757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).