7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid

C17H28O5 — CID 54473832

IUPAC7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid
SMILESC=C(CCCCCOC(=O)C(=C)CCCCCCO)C(=O)O
InChIInChI=1S/C17H28O5/c1-14(16(19)20)10-7-5-9-13-22-17(21)15(2)11-6-3-4-8-12-18/h18H,1-13H2,(H,19,20)
InChIKeyXKDYWRJDACELFK-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.23
Rot. Bonds14

About 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid

7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid (PubChem CID 54473832) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid.

Molecular Properties

Compound Name7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid
PubChem CID54473832
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid
SMILESC=C(CCCCCOC(=O)C(=C)CCCCCCO)C(=O)O
InChIInChI=1S/C17H28O5/c1-14(16(19)20)10-7-5-9-13-22-17(21)15(2)11-6-3-4-8-12-18/h18H,1-13H2,(H,19,20)
InChIKeyXKDYWRJDACELFK-UHFFFAOYSA-N
XLogP3.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid?
The IUPAC name of 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid (CID 54473832) is 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid.
What is the SMILES notation for 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid?
The canonical SMILES for 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid is C=C(CCCCCOC(=O)C(=C)CCCCCCO)C(=O)O.
What is the InChIKey of 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid?
The InChIKey is XKDYWRJDACELFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-14(16(19)20)10-7-5-9-13-22-17(21)15(2)11-6-3-4-8-12-18/h18H,1-13H2,(H,19,20).
What are the key properties of 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid?
7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-hydroxy-2-methylideneoctanoyl)oxy-2-methylideneheptanoic acid is sourced from PubChem (CID 54473832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).