pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid

C16H20O4 — CID 13022294

IUPACpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
SMILESO=C(O)C12CC3C4CC5(C(=O)O)CC3C(C1)C(C5)C4C2
InChIInChI=1S/C16H20O4/c17-13(18)15-1-7-8-4-16(14(19)20)5-9(7)11(3-15)12(6-16)10(8)2-15/h7-12H,1-6H2,(H,17,18)(H,19,20)
InChIKeyNITPEEZLMYVWDQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.23
Rot. Bonds2

About pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid

pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid (PubChem CID 13022294) 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-4,9-dicarboxylic acid.

Molecular Properties

Compound Namepentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
PubChem CID13022294
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namepentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
SMILESO=C(O)C12CC3C4CC5(C(=O)O)CC3C(C1)C(C5)C4C2
InChIInChI=1S/C16H20O4/c17-13(18)15-1-7-8-4-16(14(19)20)5-9(7)11(3-15)12(6-16)10(8)2-15/h7-12H,1-6H2,(H,17,18)(H,19,20)
InChIKeyNITPEEZLMYVWDQ-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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-4,9-dicarboxylic acid?
The IUPAC name of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid (CID 13022294) is pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid.
What is the SMILES notation for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid?
The canonical SMILES for pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid is O=C(O)C12CC3C4CC5(C(=O)O)CC3C(C1)C(C5)C4C2.
What is the InChIKey of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid?
The InChIKey is NITPEEZLMYVWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-13(18)15-1-7-8-4-16(14(19)20)5-9(7)11(3-15)12(6-16)10(8)2-15/h7-12H,1-6H2,(H,17,18)(H,19,20).
What are the key properties of pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid?
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.23, 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-4,9-dicarboxylic acid is sourced from PubChem (CID 13022294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).