4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid

C14H22O4 — CID 54530397

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid
SMILESCC(C)=CCCC(C)=CCOC(=O)CCC(=O)O
InChIInChI=1S/C14H22O4/c1-11(2)5-4-6-12(3)9-10-18-14(17)8-7-13(15)16/h5,9H,4,6-8,10H2,1-3H3,(H,15,16)
InChIKeyYWCQKMUTJIZENU-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.09
Rot. Bonds8

About 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid

4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid (PubChem CID 54530397) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid
PubChem CID54530397
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid
SMILESCC(C)=CCCC(C)=CCOC(=O)CCC(=O)O
InChIInChI=1S/C14H22O4/c1-11(2)5-4-6-12(3)9-10-18-14(17)8-7-13(15)16/h5,9H,4,6-8,10H2,1-3H3,(H,15,16)
InChIKeyYWCQKMUTJIZENU-UHFFFAOYSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid (CID 54530397) is 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid is CC(C)=CCCC(C)=CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid?
The InChIKey is YWCQKMUTJIZENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-11(2)5-4-6-12(3)9-10-18-14(17)8-7-13(15)16/h5,9H,4,6-8,10H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid?
4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)-4-oxobutanoic acid is sourced from PubChem (CID 54530397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).