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

C19H24O4 — CID 170610378

IUPAC6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)c(C(=O)O)c1O
InChIInChI=1S/C19H24O4/c1-5-12-9-15(20)17(18(21)16(12)19(22)23)14-8-11(4)6-7-13(14)10(2)3/h8-9,13-14,20-21H,2,5-7H2,1,3-4H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyJBKIQPGMCRATFT-UONOGXRCSA-N
MW316.40 g/mol
LogP4.37
Rot. Bonds4

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

6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid (PubChem CID 170610378) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid.

Molecular Properties

Compound Name6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
PubChem CID170610378
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)c(C(=O)O)c1O
InChIInChI=1S/C19H24O4/c1-5-12-9-15(20)17(18(21)16(12)19(22)23)14-8-11(4)6-7-13(14)10(2)3/h8-9,13-14,20-21H,2,5-7H2,1,3-4H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyJBKIQPGMCRATFT-UONOGXRCSA-N
XLogP4.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.37
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 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
The IUPAC name of 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid (CID 170610378) is 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid.
What is the SMILES notation for 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
The canonical SMILES for 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)c(C(=O)O)c1O.
What is the InChIKey of 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
The InChIKey is JBKIQPGMCRATFT-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-12-9-15(20)17(18(21)16(12)19(22)23)14-8-11(4)6-7-13(14)10(2)3/h8-9,13-14,20-21H,2,5-7H2,1,3-4H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid?
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid has a molecular weight of 316.40 g/mol, XLogP of 4.37, 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-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid is sourced from PubChem (CID 170610378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).