2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid

C18H22O4 — CID 158896633

IUPAC2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
SMILESC=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C)c(C(=O)O)c1O
InChIInChI=1S/C18H22O4/c1-9(2)12-6-5-10(3)7-13(12)16-14(19)8-11(4)15(17(16)20)18(21)22/h7-8,12-13,19-20H,1,5-6H2,2-4H3,(H,21,22)/t12?,13-/m1/s1
InChIKeyJEXJLYDVFFARRG-ZGTCLIOFSA-N
MW302.37 g/mol
LogP4.12
Rot. Bonds3

About 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid

2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid (PubChem CID 158896633) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
PubChem CID158896633
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
SMILESC=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C)c(C(=O)O)c1O
InChIInChI=1S/C18H22O4/c1-9(2)12-6-5-10(3)7-13(12)16-14(19)8-11(4)15(17(16)20)18(21)22/h7-8,12-13,19-20H,1,5-6H2,2-4H3,(H,21,22)/t12?,13-/m1/s1
InChIKeyJEXJLYDVFFARRG-ZGTCLIOFSA-N
XLogP4.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid (CID 158896633) is 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid is C=C(C)C1CCC(C)=C[C@H]1c1c(O)cc(C)c(C(=O)O)c1O.
What is the InChIKey of 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
The InChIKey is JEXJLYDVFFARRG-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H22O4/c1-9(2)12-6-5-10(3)7-13(12)16-14(19)8-11(4)15(17(16)20)18(21)22/h7-8,12-13,19-20H,1,5-6H2,2-4H3,(H,21,22)/t12?,13-/m1/s1.
What are the key properties of 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid is sourced from PubChem (CID 158896633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).