2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid

C22H30O4 — CID 139026091

IUPAC2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1C(=O)O
InChIInChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1/i1D3,5D2,6D2,7D2
InChIKeyWVOLTBSCXRRQFR-KJCIOKHYSA-N
MW367.53 g/mol
LogP5.54
Rot. Bonds8

About 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid

2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid (PubChem CID 139026091) has the molecular formula C22H30O4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
PubChem CID139026091
Molecular FormulaC22H30O4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1C(=O)O
InChIInChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1/i1D3,5D2,6D2,7D2
InChIKeyWVOLTBSCXRRQFR-KJCIOKHYSA-N
XLogP5.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.54
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-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
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-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 158896633
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
The IUPAC name of 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid (CID 139026091) is 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c(O)c1C(=O)O.
What is the InChIKey of 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
The InChIKey is WVOLTBSCXRRQFR-KJCIOKHYSA-N. The full InChI is InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1/i1D3,5D2,6D2,7D2.
What are the key properties of 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid has a molecular weight of 367.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid is sourced from PubChem (CID 139026091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).