8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid

C20H36O5 — CID 140929040

IUPAC8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
SMILESC=CC(CCCCOCCCCC(C)(C)C(=O)O)CC(C)(C)C(=O)O
InChIInChI=1S/C20H36O5/c1-6-16(15-20(4,5)18(23)24)11-7-9-13-25-14-10-8-12-19(2,3)17(21)22/h6,16H,1,7-15H2,2-5H3,(H,21,22)(H,23,24)
InChIKeyXSHPNNUOKYREJB-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.76
Rot. Bonds15

About 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid

8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid (PubChem CID 140929040) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
PubChem CID140929040
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid
SMILESC=CC(CCCCOCCCCC(C)(C)C(=O)O)CC(C)(C)C(=O)O
InChIInChI=1S/C20H36O5/c1-6-16(15-20(4,5)18(23)24)11-7-9-13-25-14-10-8-12-19(2,3)17(21)22/h6,16H,1,7-15H2,2-5H3,(H,21,22)(H,23,24)
InChIKeyXSHPNNUOKYREJB-UHFFFAOYSA-N
XLogP4.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.76
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 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid?
The IUPAC name of 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid (CID 140929040) is 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid is C=CC(CCCCOCCCCC(C)(C)C(=O)O)CC(C)(C)C(=O)O.
What is the InChIKey of 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid?
The InChIKey is XSHPNNUOKYREJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-6-16(15-20(4,5)18(23)24)11-7-9-13-25-14-10-8-12-19(2,3)17(21)22/h6,16H,1,7-15H2,2-5H3,(H,21,22)(H,23,24).
What are the key properties of 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid?
8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid has a molecular weight of 356.50 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-carboxy-5-methylhexoxy)-4-ethenyl-2,2-dimethyloctanoic acid is sourced from PubChem (CID 140929040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).