3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid

C19H26O4 — CID 169440142

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
SMILESCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H26O4/c1-5-14-11-16(20)15(18(21)17(14)19(22)23)10-9-13(4)8-6-7-12(2)3/h7,9,11,20-21H,5-6,8,10H2,1-4H3,(H,22,23)/b13-9+
InChIKeyDGRWYUIMDAQMNJ-UKTHLTGXSA-N
MW318.41 g/mol
LogP4.59
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid (PubChem CID 169440142) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
PubChem CID169440142
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
SMILESCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H26O4/c1-5-14-11-16(20)15(18(21)17(14)19(22)23)10-9-13(4)8-6-7-12(2)3/h7,9,11,20-21H,5-6,8,10H2,1-4H3,(H,22,23)/b13-9+
InChIKeyDGRWYUIMDAQMNJ-UKTHLTGXSA-N
XLogP4.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.59
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

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)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(6-phenylhexyl)benzoic acid
CID 146453765
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
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
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-3,5-dimethylbenzoic acid
CID 87624137
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid (CID 169440142) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid is CCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid?
The InChIKey is DGRWYUIMDAQMNJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-14-11-16(20)15(18(21)17(14)19(22)23)10-9-13(4)8-6-7-12(2)3/h7,9,11,20-21H,5-6,8,10H2,1-4H3,(H,22,23)/b13-9+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 169440142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).