(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid

C21H34O5 — CID 23250951

IUPAC(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCCC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKeySKQHRBRVCRUFSX-OALUTQOASA-N
MW366.50 g/mol
LogP4.83
Rot. Bonds15

About (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid

(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid (PubChem CID 23250951) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
PubChem CID23250951
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCCC(C)=O)[C@H]1C(=O)O
InChIInChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/t18-,19-/m0/s1
InChIKeySKQHRBRVCRUFSX-OALUTQOASA-N
XLogP4.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid (CID 23250951) is (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCCC(C)=O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
The InChIKey is SKQHRBRVCRUFSX-OALUTQOASA-N. The full InChI is InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid?
(2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid has a molecular weight of 366.50 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 23250951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).