(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C21H28O4 — CID 14484652

IUPAC(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(C/C=C(\C)CCC=C(C)C)c1OC
InChIInChI=1S/C21H28O4/c1-15(2)7-6-8-16(3)9-11-18-13-17(10-12-20(22)23)14-19(24-4)21(18)25-5/h7,9-10,12-14H,6,8,11H2,1-5H3,(H,22,23)/b12-10+,16-9+
InChIKeyIXDDIYJCTLFLLS-BVXVVYCSSA-N
MW344.45 g/mol
LogP5.04
Rot. Bonds9

About (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 14484652) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID14484652
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(C/C=C(\C)CCC=C(C)C)c1OC
InChIInChI=1S/C21H28O4/c1-15(2)7-6-8-16(3)9-11-18-13-17(10-12-20(22)23)14-19(24-4)21(18)25-5/h7,9-10,12-14H,6,8,11H2,1-5H3,(H,22,23)/b12-10+,16-9+
InChIKeyIXDDIYJCTLFLLS-BVXVVYCSSA-N
XLogP5.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
methyl 4-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl]ethenyl]benzoate
CID 68739020
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239
4-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5365920
3-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethoxyphenyl]prop-2-en-1-ol
CID 174472780
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
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118730771
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 14484652) is (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(C/C=C(\C)CCC=C(C)C)c1OC.
What is the InChIKey of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is IXDDIYJCTLFLLS-BVXVVYCSSA-N. The full InChI is InChI=1S/C21H28O4/c1-15(2)7-6-8-16(3)9-11-18-13-17(10-12-20(22)23)14-19(24-4)21(18)25-5/h7,9-10,12-14H,6,8,11H2,1-5H3,(H,22,23)/b12-10+,16-9+.
What are the key properties of (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 344.45 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 14484652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).