4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid

C22H28O2 — CID 20739235

IUPAC4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid
SMILESCCCC1Cc2c(c(C)c3c(C)c(C(=O)O)c(C)c(C)c3c2C)C1
InChIInChI=1S/C22H28O2/c1-7-8-16-9-17-13(4)19-11(2)12(3)21(22(23)24)15(6)20(19)14(5)18(17)10-16/h16H,7-10H2,1-6H3,(H,23,24)
InChIKeyVOGAIJULOZPMAW-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.59
Rot. Bonds3

About 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid

4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid (PubChem CID 20739235) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid.

Molecular Properties

Compound Name4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid
PubChem CID20739235
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid
SMILESCCCC1Cc2c(c(C)c3c(C)c(C(=O)O)c(C)c(C)c3c2C)C1
InChIInChI=1S/C22H28O2/c1-7-8-16-9-17-13(4)19-11(2)12(3)21(22(23)24)15(6)20(19)14(5)18(17)10-16/h16H,7-10H2,1-6H3,(H,23,24)
InChIKeyVOGAIJULOZPMAW-UHFFFAOYSA-N
XLogP5.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 174441967
CID 174441967
3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 163058501
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
1-phenyl-5-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 61296804
2-methyl-2-(3-propylazetidin-1-yl)propanoic acid
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2-(carboxymethyl)-3,4,5,6-tetramethylbenzoic acid
CID 59299844

Frequently Asked Questions

What is the IUPAC name of 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid?
The IUPAC name of 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid (CID 20739235) is 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid.
What is the SMILES notation for 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid?
The canonical SMILES for 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid is CCCC1Cc2c(c(C)c3c(C)c(C(=O)O)c(C)c(C)c3c2C)C1.
What is the InChIKey of 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid?
The InChIKey is VOGAIJULOZPMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-7-8-16-9-17-13(4)19-11(2)12(3)21(22(23)24)15(6)20(19)14(5)18(17)10-16/h16H,7-10H2,1-6H3,(H,23,24).
What are the key properties of 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid?
4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid is sourced from PubChem (CID 20739235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).