8-benzoyloxy-2-methylideneoctanoic acid

C16H20O4 — CID 54049713

IUPAC8-benzoyloxy-2-methylideneoctanoic acid
SMILESC=C(CCCCCCOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H20O4/c1-13(15(17)18)9-5-2-3-8-12-20-16(19)14-10-6-4-7-11-14/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,17,18)
InChIKeyLSAKBINXUOMBCM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.43
Rot. Bonds9

About 8-benzoyloxy-2-methylideneoctanoic acid

8-benzoyloxy-2-methylideneoctanoic acid (PubChem CID 54049713) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 8-benzoyloxy-2-methylideneoctanoic acid.

Molecular Properties

Compound Name8-benzoyloxy-2-methylideneoctanoic acid
PubChem CID54049713
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name8-benzoyloxy-2-methylideneoctanoic acid
SMILESC=C(CCCCCCOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H20O4/c1-13(15(17)18)9-5-2-3-8-12-20-16(19)14-10-6-4-7-11-14/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,17,18)
InChIKeyLSAKBINXUOMBCM-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methylidene-9-phenoxynonanoic acid
CID 57103859
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium;hexadecyl benzoate;hydride
CID 174392583
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
methanol;pentyl benzoate
CID 175222419
5-oxopentyl benzoate
CID 569875

Frequently Asked Questions

What is the IUPAC name of 8-benzoyloxy-2-methylideneoctanoic acid?
The IUPAC name of 8-benzoyloxy-2-methylideneoctanoic acid (CID 54049713) is 8-benzoyloxy-2-methylideneoctanoic acid.
What is the SMILES notation for 8-benzoyloxy-2-methylideneoctanoic acid?
The canonical SMILES for 8-benzoyloxy-2-methylideneoctanoic acid is C=C(CCCCCCOC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 8-benzoyloxy-2-methylideneoctanoic acid?
The InChIKey is LSAKBINXUOMBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-13(15(17)18)9-5-2-3-8-12-20-16(19)14-10-6-4-7-11-14/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,17,18).
What are the key properties of 8-benzoyloxy-2-methylideneoctanoic acid?
8-benzoyloxy-2-methylideneoctanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyloxy-2-methylideneoctanoic acid is sourced from PubChem (CID 54049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).