pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid

C18H14O2 — CID 148621381

IUPACpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid
SMILESO=C(O)C1CC23c4ccccc4C2c2ccccc2C13
InChIInChI=1S/C18H14O2/c19-17(20)13-9-18-14-8-4-3-7-12(14)15(18)10-5-1-2-6-11(10)16(13)18/h1-8,13,15-16H,9H2,(H,19,20)
InChIKeyNGIKOXFWKUVJCH-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.27
Rot. Bonds1

About pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid

pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid (PubChem CID 148621381) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid.

Molecular Properties

Compound Namepentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid
PubChem CID148621381
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Namepentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid
SMILESO=C(O)C1CC23c4ccccc4C2c2ccccc2C13
InChIInChI=1S/C18H14O2/c19-17(20)13-9-18-14-8-4-3-7-12(14)15(18)10-5-1-2-6-11(10)16(13)18/h1-8,13,15-16H,9H2,(H,19,20)
InChIKeyNGIKOXFWKUVJCH-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid?
The IUPAC name of pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid (CID 148621381) is pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid.
What is the SMILES notation for pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid?
The canonical SMILES for pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid is O=C(O)C1CC23c4ccccc4C2c2ccccc2C13.
What is the InChIKey of pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid?
The InChIKey is NGIKOXFWKUVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c19-17(20)13-9-18-14-8-4-3-7-12(14)15(18)10-5-1-2-6-11(10)16(13)18/h1-8,13,15-16H,9H2,(H,19,20).
What are the key properties of pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid?
pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid is sourced from PubChem (CID 148621381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).