4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid

C14H22O4 — CID 4248455

IUPAC4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)OC(CCCCCCCC)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)
InChIKeyVCWLZDVWHQVAJU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds8

About 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid

4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid (PubChem CID 4248455) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
PubChem CID4248455
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)OC(CCCCCCCC)C1C(=O)O
InChIInChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)
InChIKeyVCWLZDVWHQVAJU-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid (CID 4248455) is 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid is C=C1C(=O)OC(CCCCCCCC)C1C(=O)O.
What is the InChIKey of 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is VCWLZDVWHQVAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid?
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 4248455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).