3-pentadecanoyloxirene-2-carboxylic acid

C18H30O4 — CID 91510441

IUPAC3-pentadecanoyloxirene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCC(=O)C1=C(C(=O)O)O1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16-17(22-16)18(20)21/h2-14H2,1H3,(H,20,21)
InChIKeyGFLUVYDIJHBLTC-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.97
Rot. Bonds15

About 3-pentadecanoyloxirene-2-carboxylic acid

3-pentadecanoyloxirene-2-carboxylic acid (PubChem CID 91510441) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 3-pentadecanoyloxirene-2-carboxylic acid.

Molecular Properties

Compound Name3-pentadecanoyloxirene-2-carboxylic acid
PubChem CID91510441
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name3-pentadecanoyloxirene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCC(=O)C1=C(C(=O)O)O1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16-17(22-16)18(20)21/h2-14H2,1H3,(H,20,21)
InChIKeyGFLUVYDIJHBLTC-UHFFFAOYSA-N
XLogP4.97
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentadecanoyloxirene-2-carboxylic acid?
The IUPAC name of 3-pentadecanoyloxirene-2-carboxylic acid (CID 91510441) is 3-pentadecanoyloxirene-2-carboxylic acid.
What is the SMILES notation for 3-pentadecanoyloxirene-2-carboxylic acid?
The canonical SMILES for 3-pentadecanoyloxirene-2-carboxylic acid is CCCCCCCCCCCCCCC(=O)C1=C(C(=O)O)O1.
What is the InChIKey of 3-pentadecanoyloxirene-2-carboxylic acid?
The InChIKey is GFLUVYDIJHBLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16-17(22-16)18(20)21/h2-14H2,1H3,(H,20,21).
What are the key properties of 3-pentadecanoyloxirene-2-carboxylic acid?
3-pentadecanoyloxirene-2-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecanoyloxirene-2-carboxylic acid is sourced from PubChem (CID 91510441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).