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

C20H26O4 — CID 172516482

IUPAC2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
SMILESC=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCC)c(C(=O)O)c1O
InChIInChI=1S/C20H26O4/c1-5-6-13-10-16(21)18(19(22)17(13)20(23)24)15-9-12(4)7-8-14(15)11(2)3/h9-10,14-15,21-22H,2,5-8H2,1,3-4H3,(H,23,24)/t14-,15?/m1/s1
InChIKeyCZXWOKHVLNYAHI-GICMACPYSA-N
MW330.42 g/mol
LogP4.76
Rot. Bonds5

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

2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid (PubChem CID 172516482) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
PubChem CID172516482
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
SMILESC=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCC)c(C(=O)O)c1O
InChIInChI=1S/C20H26O4/c1-5-6-13-10-16(21)18(19(22)17(13)20(23)24)15-9-12(4)7-8-14(15)11(2)3/h9-10,14-15,21-22H,2,5-8H2,1,3-4H3,(H,23,24)/t14-,15?/m1/s1
InChIKeyCZXWOKHVLNYAHI-GICMACPYSA-N
XLogP4.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.76
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-pentylbenzoic acid
CID 5315658
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
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
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
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
2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 158896633
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
2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide
CID 165175772
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid?
The IUPAC name of 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid (CID 172516482) is 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid is C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCC)c(C(=O)O)c1O.
What is the InChIKey of 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid?
The InChIKey is CZXWOKHVLNYAHI-GICMACPYSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-6-13-10-16(21)18(19(22)17(13)20(23)24)15-9-12(4)7-8-14(15)11(2)3/h9-10,14-15,21-22H,2,5-8H2,1,3-4H3,(H,23,24)/t14-,15?/m1/s1.
What are the key properties of 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid?
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid has a molecular weight of 330.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid is sourced from PubChem (CID 172516482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).