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

C23H32O4 — CID 167210425

IUPAC3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
SMILESC=C(C)[C@]1(C)CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIInChI=1S/C23H32O4/c1-6-7-8-9-16-13-18(24)20(21(25)19(16)22(26)27)17-12-15(4)10-11-23(17,5)14(2)3/h12-13,17,24-25H,2,6-11H2,1,3-5H3,(H,26,27)/t17?,23-/m0/s1
InChIKeyAUCYOGYNGMKWSH-VXLWULRPSA-N
MW372.51 g/mol
LogP5.93
Rot. Bonds7

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

3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid (PubChem CID 167210425) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
PubChem CID167210425
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
SMILESC=C(C)[C@]1(C)CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIInChI=1S/C23H32O4/c1-6-7-8-9-16-13-18(24)20(21(25)19(16)22(26)27)17-12-15(4)10-11-23(17,5)14(2)3/h12-13,17,24-25H,2,6-11H2,1,3-5H3,(H,26,27)/t17?,23-/m0/s1
InChIKeyAUCYOGYNGMKWSH-VXLWULRPSA-N
XLogP5.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid
CID 166714687
[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate
CID 155748548
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 167210181
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-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 91185282
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-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
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-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101
2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366459

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid?
The IUPAC name of 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid (CID 167210425) is 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid.
What is the SMILES notation for 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid?
The canonical SMILES for 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid is C=C(C)[C@]1(C)CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O.
What is the InChIKey of 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid?
The InChIKey is AUCYOGYNGMKWSH-VXLWULRPSA-N. The full InChI is InChI=1S/C23H32O4/c1-6-7-8-9-16-13-18(24)20(21(25)19(16)22(26)27)17-12-15(4)10-11-23(17,5)14(2)3/h12-13,17,24-25H,2,6-11H2,1,3-5H3,(H,26,27)/t17?,23-/m0/s1.
What are the key properties of 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid?
3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid has a molecular weight of 372.51 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid is sourced from PubChem (CID 167210425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).