2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid

C18H20O3 — CID 103430651

IUPAC2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid
SMILESCCc1ccc(C(O)c2c(C)ccc(C)c2C(=O)O)cc1
InChIInChI=1S/C18H20O3/c1-4-13-7-9-14(10-8-13)17(19)15-11(2)5-6-12(3)16(15)18(20)21/h5-10,17,19H,4H2,1-3H3,(H,20,21)
InChIKeyHRWHSKIOCLTTNL-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.65
Rot. Bonds4

About 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid

2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid (PubChem CID 103430651) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid
PubChem CID103430651
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid
SMILESCCc1ccc(C(O)c2c(C)ccc(C)c2C(=O)O)cc1
InChIInChI=1S/C18H20O3/c1-4-13-7-9-14(10-8-13)17(19)15-11(2)5-6-12(3)16(15)18(20)21/h5-10,17,19H,4H2,1-3H3,(H,20,21)
InChIKeyHRWHSKIOCLTTNL-UHFFFAOYSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 63925666
[4-(difluoromethyl)phenyl]-(4-ethylphenyl)methanol
CID 115524847
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
2-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-3,6-dimethylbenzoic acid
CID 103430671
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591
(2,6-dimethyl-4-pyridinyl)-(4-ethylphenyl)methanol
CID 107502814
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 139751325
3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
CID 84747535
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325
1-(4-ethylphenyl)-3,3-dimethylbutan-1-ol
CID 61088685

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid (CID 103430651) is 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid is CCc1ccc(C(O)c2c(C)ccc(C)c2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
The InChIKey is HRWHSKIOCLTTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-4-13-7-9-14(10-8-13)17(19)15-11(2)5-6-12(3)16(15)18(20)21/h5-10,17,19H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid?
2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103430651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).