4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid

C25H32O2 — CID 10021705

IUPAC4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid
SMILESCc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27)
InChIKeyPMIFCTYXFYHHCF-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.37
Rot. Bonds3

About 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid

4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid (PubChem CID 10021705) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid
PubChem CID10021705
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid
SMILESCc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27)
InChIKeyPMIFCTYXFYHHCF-UHFFFAOYSA-N
XLogP6.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid?
The IUPAC name of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid (CID 10021705) is 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid is Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid?
The InChIKey is PMIFCTYXFYHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)25(6,7)18-10-8-17(9-11-18)22(26)27/h8-11,14-15H,12-13H2,1-7H3,(H,26,27).
What are the key properties of 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid?
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid has a molecular weight of 364.53 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]benzoic acid is sourced from PubChem (CID 10021705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).