2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid

C22H34O7 — CID 87836607

IUPAC2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid
SMILESC=CCCCC=CCOC(C(=O)O)C(OCC)(OCC=CCCCC=C)C(=O)O
InChIInChI=1S/C22H34O7/c1-4-7-9-11-13-15-17-27-19(20(23)24)22(21(25)26,28-6-3)29-18-16-14-12-10-8-5-2/h4-5,13-16,19H,1-2,6-12,17-18H2,3H3,(H,23,24)(H,25,26)
InChIKeyAAGIMQDJWHJNTM-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.12
Rot. Bonds19

About 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid

2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid (PubChem CID 87836607) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid.

Molecular Properties

Compound Name2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid
PubChem CID87836607
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid
SMILESC=CCCCC=CCOC(C(=O)O)C(OCC)(OCC=CCCCC=C)C(=O)O
InChIInChI=1S/C22H34O7/c1-4-7-9-11-13-15-17-27-19(20(23)24)22(21(25)26,28-6-3)29-18-16-14-12-10-8-5-2/h4-5,13-16,19H,1-2,6-12,17-18H2,3H3,(H,23,24)(H,25,26)
InChIKeyAAGIMQDJWHJNTM-UHFFFAOYSA-N
XLogP4.12
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid?
The IUPAC name of 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid (CID 87836607) is 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid.
What is the SMILES notation for 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid?
The canonical SMILES for 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid is C=CCCCC=CCOC(C(=O)O)C(OCC)(OCC=CCCCC=C)C(=O)O.
What is the InChIKey of 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid?
The InChIKey is AAGIMQDJWHJNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-4-7-9-11-13-15-17-27-19(20(23)24)22(21(25)26,28-6-3)29-18-16-14-12-10-8-5-2/h4-5,13-16,19H,1-2,6-12,17-18H2,3H3,(H,23,24)(H,25,26).
What are the key properties of 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid?
2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid has a molecular weight of 410.51 g/mol, XLogP of 4.12, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2,3-bis(octa-2,7-dienoxy)butanedioic acid is sourced from PubChem (CID 87836607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).