(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C24H32O3 — CID 101244828

IUPAC(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C24H32O3/c1-17(2)7-6-8-19(5)10-13-22-16-20(11-14-23(25)26)15-21(24(22)27)12-9-18(3)4/h7,9-11,14-16,27H,6,8,12-13H2,1-5H3,(H,25,26)/b14-11+,19-10+
InChIKeyMGODIMOMPNCGTL-UTEUGLLLSA-N
MW368.52 g/mol
LogP6.23
Rot. Bonds9

About (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 101244828) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID101244828
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C24H32O3/c1-17(2)7-6-8-19(5)10-13-22-16-20(11-14-23(25)26)15-21(24(22)27)12-9-18(3)4/h7,9-11,14-16,27H,6,8,12-13H2,1-5H3,(H,25,26)/b14-11+,19-10+
InChIKeyMGODIMOMPNCGTL-UTEUGLLLSA-N
XLogP6.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
1-(2,3-dihydroxyphenyl)-3-[3-(3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl]prop-2-en-1-one
CID 20979885
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
methyl 4-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]benzoate
CID 68739020
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 101244828) is (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O.
What is the InChIKey of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is MGODIMOMPNCGTL-UTEUGLLLSA-N. The full InChI is InChI=1S/C24H32O3/c1-17(2)7-6-8-19(5)10-13-22-16-20(11-14-23(25)26)15-21(24(22)27)12-9-18(3)4/h7,9-11,14-16,27H,6,8,12-13H2,1-5H3,(H,25,26)/b14-11+,19-10+.
What are the key properties of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 368.52 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 101244828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).