2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid

C21H22O2 — CID 69186533

IUPAC2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22O2/c1-14(11-16-7-10-20(21(22)23)15(2)12-16)18-9-8-17-5-3-4-6-19(17)13-18/h7-13H,3-6H2,1-2H3,(H,22,23)/b14-11+
InChIKeyINGKCAAEUFCSHK-SDNWHVSQSA-N
MW306.41 g/mol
LogP5.13
Rot. Bonds3

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

2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 69186533) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
PubChem CID69186533
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22O2/c1-14(11-16-7-10-20(21(22)23)15(2)12-16)18-9-8-17-5-3-4-6-19(17)13-18/h7-13H,3-6H2,1-2H3,(H,22,23)/b14-11+
InChIKeyINGKCAAEUFCSHK-SDNWHVSQSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.13
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

2-methyl-4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
CID 11372430
4-(2,2-dibromoethenyl)-2-methylbenzoic acid
CID 170158021
1-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22993784
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
2,3-dihydro-1H-inden-5-yl-(4-fluoro-2-methylphenyl)methanone
CID 113399939
4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
2-amino-4-(2-methylprop-1-enyl)benzoic acid
CID 138696621
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
2,3-dihydro-1H-indene-4,5-dicarboxylic acid
CID 22035348
4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
CID 54058439

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid (CID 69186533) is 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)c(C)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is INGKCAAEUFCSHK-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H22O2/c1-14(11-16-7-10-20(21(22)23)15(2)12-16)18-9-8-17-5-3-4-6-19(17)13-18/h7-13H,3-6H2,1-2H3,(H,22,23)/b14-11+.
What are the key properties of 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid?
2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 306.41 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 69186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).