5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid

C19H26O8 — CID 54184584

IUPAC5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
SMILESCOCCOCOc1ccc(C=CC=CC(=O)O)cc1OCOCCOC
InChIInChI=1S/C19H26O8/c1-22-9-11-24-14-26-17-8-7-16(5-3-4-6-19(20)21)13-18(17)27-15-25-12-10-23-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,20,21)
InChIKeyPEEZKYOGWKJJEY-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.34
Rot. Bonds15

About 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid

5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid (PubChem CID 54184584) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
PubChem CID54184584
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
SMILESCOCCOCOc1ccc(C=CC=CC(=O)O)cc1OCOCCOC
InChIInChI=1S/C19H26O8/c1-22-9-11-24-14-26-17-8-7-16(5-3-4-6-19(20)21)13-18(17)27-15-25-12-10-23-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,20,21)
InChIKeyPEEZKYOGWKJJEY-UHFFFAOYSA-N
XLogP2.34
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate
CID 23046186
5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-N-[4-[5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]butyl]penta-2,4-dienamide
CID 54488772
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 54470719
(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 19888946
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid?
The IUPAC name of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid (CID 54184584) is 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid is COCCOCOc1ccc(C=CC=CC(=O)O)cc1OCOCCOC.
What is the InChIKey of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid?
The InChIKey is PEEZKYOGWKJJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8/c1-22-9-11-24-14-26-17-8-7-16(5-3-4-6-19(20)21)13-18(17)27-15-25-12-10-23-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,20,21).
What are the key properties of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid?
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid has a molecular weight of 382.41 g/mol, XLogP of 2.34, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 54184584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).