2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid

C19H20O2 — CID 70369501

IUPAC2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid
SMILESCC(C)C1c2ccccc2CCc2c(C(=O)O)cccc21
InChIInChI=1S/C19H20O2/c1-12(2)18-14-7-4-3-6-13(14)10-11-15-16(18)8-5-9-17(15)19(20)21/h3-9,12,18H,10-11H2,1-2H3,(H,20,21)
InChIKeyZQESJYVNJNDKKC-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.27
Rot. Bonds2

About 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid

2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid (PubChem CID 70369501) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid
PubChem CID70369501
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid
SMILESCC(C)C1c2ccccc2CCc2c(C(=O)O)cccc21
InChIInChI=1S/C19H20O2/c1-12(2)18-14-7-4-3-6-13(14)10-11-15-16(18)8-5-9-17(15)19(20)21/h3-9,12,18H,10-11H2,1-2H3,(H,20,21)
InChIKeyZQESJYVNJNDKKC-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid?
The IUPAC name of 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid (CID 70369501) is 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid.
What is the SMILES notation for 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid?
The canonical SMILES for 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid is CC(C)C1c2ccccc2CCc2c(C(=O)O)cccc21.
What is the InChIKey of 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid?
The InChIKey is ZQESJYVNJNDKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-12(2)18-14-7-4-3-6-13(14)10-11-15-16(18)8-5-9-17(15)19(20)21/h3-9,12,18H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid?
2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid is sourced from PubChem (CID 70369501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).