4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid

C24H28O2 — CID 170653108

IUPAC4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
SMILESC=C(c1ccc([11C](=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/i22-1
InChIKeyNAVMQTYZDKMPEU-KVTPGWOSSA-N
MW347.49 g/mol
LogP6.10
Rot. Bonds3

About 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid (PubChem CID 170653108) has the molecular formula C24H28O2 and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid.

Molecular Properties

Compound Name4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
PubChem CID170653108
Molecular FormulaC24H28O2
Molecular Weight347.49 g/mol
Exact Mass347.22
IUPAC Name4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
SMILESC=C(c1ccc([11C](=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/i22-1
InChIKeyNAVMQTYZDKMPEU-KVTPGWOSSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
CID 159113507
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10177429
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 175159215
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
N-(3-methylphenyl)-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
CID 90348625
(E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid
CID 21185962
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid?
The IUPAC name of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid (CID 170653108) is 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid.
What is the SMILES notation for 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid?
The canonical SMILES for 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid is C=C(c1ccc([11C](=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid?
The InChIKey is NAVMQTYZDKMPEU-KVTPGWOSSA-N. The full InChI is InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/i22-1.
What are the key properties of 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid?
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid has a molecular weight of 347.49 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid is sourced from PubChem (CID 170653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).