2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid

C20H28O5 — CID 142024263

IUPAC2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid
SMILESC=CCCOC/C=C(\C=C/C)OC/C(C=C)=C(\OCC(=O)O)C(=C)C
InChIInChI=1S/C20H28O5/c1-6-9-12-23-13-11-18(10-7-2)24-14-17(8-3)20(16(4)5)25-15-19(21)22/h6-8,10-11H,1,3-4,9,12-15H2,2,5H3,(H,21,22)/b10-7-,18-11+,20-17-
InChIKeyKYQCRLMEMJQPND-PUUUNVSISA-N
MW348.44 g/mol
LogP4.17
Rot. Bonds14

About 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid

2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid (PubChem CID 142024263) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid
PubChem CID142024263
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid
SMILESC=CCCOC/C=C(\C=C/C)OC/C(C=C)=C(\OCC(=O)O)C(=C)C
InChIInChI=1S/C20H28O5/c1-6-9-12-23-13-11-18(10-7-2)24-14-17(8-3)20(16(4)5)25-15-19(21)22/h6-8,10-11H,1,3-4,9,12-15H2,2,5H3,(H,21,22)/b10-7-,18-11+,20-17-
InChIKeyKYQCRLMEMJQPND-PUUUNVSISA-N
XLogP4.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid (CID 142024263) is 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid is C=CCCOC/C=C(\C=C/C)OC/C(C=C)=C(\OCC(=O)O)C(=C)C.
What is the InChIKey of 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid?
The InChIKey is KYQCRLMEMJQPND-PUUUNVSISA-N. The full InChI is InChI=1S/C20H28O5/c1-6-9-12-23-13-11-18(10-7-2)24-14-17(8-3)20(16(4)5)25-15-19(21)22/h6-8,10-11H,1,3-4,9,12-15H2,2,5H3,(H,21,22)/b10-7-,18-11+,20-17-.
What are the key properties of 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid?
2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid has a molecular weight of 348.44 g/mol, XLogP of 4.17, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid is sourced from PubChem (CID 142024263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).