1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid

C18H18O3 — CID 167841233

IUPAC1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-c2cccc(C3(C(=O)O)CC3)c2)c1CO
InChIInChI=1S/C18H18O3/c1-12-4-2-7-15(16(12)11-19)13-5-3-6-14(10-13)18(8-9-18)17(20)21/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyOZSMGJKALYDQFY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.27
Rot. Bonds4

About 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 167841233) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID167841233
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-c2cccc(C3(C(=O)O)CC3)c2)c1CO
InChIInChI=1S/C18H18O3/c1-12-4-2-7-15(16(12)11-19)13-5-3-6-14(10-13)18(8-9-18)17(20)21/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyOZSMGJKALYDQFY-UHFFFAOYSA-N
XLogP3.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82146
Arotinoid acid
CID 5289501
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CID 14487943
Bms453
CID 9875424
2-Methyl-[1,1'-biphenyl]-3-carboxylic acid
CID 17850713
(Z)-4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid
CID 5354022
Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-
CID 6439770
3'-Methyl-biphenyl-3-carboxylic acid
CID 747832
2,2-Diphenylbutyric acid
CID 77902
Benzeneacetic acid, alpha-phenyl-alpha-propyl-
CID 96732
Fenazaquin metabolite NN2
CID 66588956
3,5-Di-tert-butylchalcone 4'-carboxylic acid
CID 6184667

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 167841233) is 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cccc(-c2cccc(C3(C(=O)O)CC3)c2)c1CO.
What is the InChIKey of 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OZSMGJKALYDQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-4-2-7-15(16(12)11-19)13-5-3-6-14(10-13)18(8-9-18)17(20)21/h2-7,10,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(hydroxymethyl)-3-methylphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167841233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).