methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate

C22H32O4 — CID 172871958

IUPACmethyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
SMILESCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)OC
InChIInChI=1S/C22H32O4/c1-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26-5)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,6-8,10-11,13H2,1-5H3/b16-12+
InChIKeyHILWEJNNLOJSQE-FOWTUZBSSA-N
MW360.49 g/mol
LogP5.46
Rot. Bonds9

About methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate

methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate (PubChem CID 172871958) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
PubChem CID172871958
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namemethyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
SMILESCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)OC
InChIInChI=1S/C22H32O4/c1-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26-5)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,6-8,10-11,13H2,1-5H3/b16-12+
InChIKeyHILWEJNNLOJSQE-FOWTUZBSSA-N
XLogP5.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate with MolForge

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Related Compounds

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-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
CID 175940315
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
CID 146453765
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
CID 156744302
4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
CID 156744317
sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
CID 71510863
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate?
The IUPAC name of methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate (CID 172871958) is methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate.
What is the SMILES notation for methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate?
The canonical SMILES for methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate is CCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)OC.
What is the InChIKey of methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate?
The InChIKey is HILWEJNNLOJSQE-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26-5)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,6-8,10-11,13H2,1-5H3/b16-12+.
What are the key properties of methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate?
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate has a molecular weight of 360.49 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate is sourced from PubChem (CID 172871958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).