2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid

C22H32O4 — CID 170366459

IUPAC2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
SMILESCCCCCc1cc(O)c(CC2=C(C)CC(C)(C)CC2)c(O)c1C(=O)O
InChIInChI=1S/C22H32O4/c1-5-6-7-8-16-12-18(23)17(20(24)19(16)21(25)26)11-15-9-10-22(3,4)13-14(15)2/h12,23-24H,5-11,13H2,1-4H3,(H,25,26)
InChIKeyFJTNUDOJGHBEEE-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.60
Rot. Bonds7

About 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid

2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid (PubChem CID 170366459) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
PubChem CID170366459
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
SMILESCCCCCc1cc(O)c(CC2=C(C)CC(C)(C)CC2)c(O)c1C(=O)O
InChIInChI=1S/C22H32O4/c1-5-6-7-8-16-12-18(23)17(20(24)19(16)21(25)26)11-15-9-10-22(3,4)13-14(15)2/h12,23-24H,5-11,13H2,1-4H3,(H,25,26)
InChIKeyFJTNUDOJGHBEEE-UHFFFAOYSA-N
XLogP5.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.60
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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Related Compounds

6-ethyl-2,4-dihydroxy-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366592
5-ethyl-2-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzene-1,3-diol
CID 170366594
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167210425
3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid
CID 167425407
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
CID 167443282
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-butyl-3-[(3S,4S)-2,6-dimethyl-1-azaspiro[2.5]octa-1,5-dien-4-yl]-2,4-dihydroxybenzoic acid
CID 166714687

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid (CID 170366459) is 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid is CCCCCc1cc(O)c(CC2=C(C)CC(C)(C)CC2)c(O)c1C(=O)O.
What is the InChIKey of 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
The InChIKey is FJTNUDOJGHBEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-5-6-7-8-16-12-18(23)17(20(24)19(16)21(25)26)11-15-9-10-22(3,4)13-14(15)2/h12,23-24H,5-11,13H2,1-4H3,(H,25,26).
What are the key properties of 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid?
2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid has a molecular weight of 360.49 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid is sourced from PubChem (CID 170366459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).