4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

C25H30O2 — CID 6441985

IUPAC4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H30O2/c1-16(13-18-7-9-19(10-8-18)23(26)27)20-15-22-21(14-17(20)2)24(3,4)11-12-25(22,5)6/h7-10,13-15H,11-12H2,1-6H3,(H,26,27)/b16-13+
InChIKeyAJYSMFOKGBZPCF-DTQAZKPQSA-N
MW362.51 g/mol
LogP6.60
Rot. Bonds3

About 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 6441985) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
PubChem CID6441985
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H30O2/c1-16(13-18-7-9-19(10-8-18)23(26)27)20-15-22-21(14-17(20)2)24(3,4)11-12-25(22,5)6/h7-10,13-15H,11-12H2,1-6H3,(H,26,27)/b16-13+
InChIKeyAJYSMFOKGBZPCF-DTQAZKPQSA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Bexarotene
CID 82146
Dehydroabietic Acid
CID 94391
4-tert-Butylbenzoic acid
CID 7403
Arotinoid acid
CID 5289501
4-Isopropylbenzoic Acid
CID 10820
9-Anthracenecarboxylic acid
CID 2201
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
1-Naphthoic acid
CID 6847
2,6-Naphthalenedicarboxylic acid
CID 14357
4-Ethylbenzoic Acid
CID 12086
3,4-Dimethylbenzoic acid
CID 12073
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid (CID 6441985) is 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is AJYSMFOKGBZPCF-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H30O2/c1-16(13-18-7-9-19(10-8-18)23(26)27)20-15-22-21(14-17(20)2)24(3,4)11-12-25(22,5)6/h7-10,13-15H,11-12H2,1-6H3,(H,26,27)/b16-13+.
What are the key properties of 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 6441985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).