6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid

C19H26O4 — CID 170366592

IUPAC6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
SMILESCCc1cc(O)c(CC2=C(C)CC(C)(C)CC2)c(O)c1C(=O)O
InChIInChI=1S/C19H26O4/c1-5-12-9-15(20)14(17(21)16(12)18(22)23)8-13-6-7-19(3,4)10-11(13)2/h9,20-21H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyNUAMGUVGKKKYTN-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.43
Rot. Bonds4

About 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid

6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid (PubChem CID 170366592) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
PubChem CID170366592
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
SMILESCCc1cc(O)c(CC2=C(C)CC(C)(C)CC2)c(O)c1C(=O)O
InChIInChI=1S/C19H26O4/c1-5-12-9-15(20)14(17(21)16(12)18(22)23)8-13-6-7-19(3,4)10-11(13)2/h9,20-21H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyNUAMGUVGKKKYTN-UHFFFAOYSA-N
XLogP4.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366459
2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366803
5-ethyl-2-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzene-1,3-diol
CID 170366594
3,4-diethyl-2,6-dihydroxybenzoic acid
CID 141390426
4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid
CID 170366809
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
6-ethyl-2-hydroxy-3-methoxybenzoic acid
CID 84666719
3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167210425
4-[(4-carboxy-6-ethyl-3-hydroxynaphthalen-1-yl)methyl]-7-ethyl-2-hydroxynaphthalene-1-carboxylic acid
CID 19770634
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The IUPAC name of 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid (CID 170366592) is 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid.
What is the SMILES notation for 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The canonical SMILES for 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid is CCc1cc(O)c(CC2=C(C)CC(C)(C)CC2)c(O)c1C(=O)O.
What is the InChIKey of 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The InChIKey is NUAMGUVGKKKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-12-9-15(20)14(17(21)16(12)18(22)23)8-13-6-7-19(3,4)10-11(13)2/h9,20-21H,5-8,10H2,1-4H3,(H,22,23).
What are the key properties of 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid is sourced from PubChem (CID 170366592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).