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

C28H42O5 — CID 154161643

IUPAC3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid
SMILESC=CCCCC=CCOC(C(=O)O)C(CC=CCCCC=C)(CC=CCCCC=C)C(=O)O
InChIInChI=1S/C28H42O5/c1-4-7-10-13-16-19-22-28(27(31)32,23-20-17-14-11-8-5-2)25(26(29)30)33-24-21-18-15-12-9-6-3/h4-6,16-21,25H,1-3,7-15,22-24H2,(H,29,30)(H,31,32)
InChIKeyBXHVHJICCHLBFU-UHFFFAOYSA-N
MW458.64 g/mol
LogP7.04
Rot. Bonds22

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

3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid (PubChem CID 154161643) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid.

Molecular Properties

Compound Name3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid
PubChem CID154161643
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid
SMILESC=CCCCC=CCOC(C(=O)O)C(CC=CCCCC=C)(CC=CCCCC=C)C(=O)O
InChIInChI=1S/C28H42O5/c1-4-7-10-13-16-19-22-28(27(31)32,23-20-17-14-11-8-5-2)25(26(29)30)33-24-21-18-15-12-9-6-3/h4-6,16-21,25H,1-3,7-15,22-24H2,(H,29,30)(H,31,32)
InChIKeyBXHVHJICCHLBFU-UHFFFAOYSA-N
XLogP7.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid?
The IUPAC name of 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid (CID 154161643) is 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid.
What is the SMILES notation for 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid?
The canonical SMILES for 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid is C=CCCCC=CCOC(C(=O)O)C(CC=CCCCC=C)(CC=CCCCC=C)C(=O)O.
What is the InChIKey of 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid?
The InChIKey is BXHVHJICCHLBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-4-7-10-13-16-19-22-28(27(31)32,23-20-17-14-11-8-5-2)25(26(29)30)33-24-21-18-15-12-9-6-3/h4-6,16-21,25H,1-3,7-15,22-24H2,(H,29,30)(H,31,32).
What are the key properties of 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid?
3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid has a molecular weight of 458.64 g/mol, XLogP of 7.04, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octa-2,7-dienoxy-2,2-bis(octa-2,7-dienyl)butanedioic acid is sourced from PubChem (CID 154161643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).