(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid

C19H32O4 — CID 71443326

IUPAC(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyWZYZDHVPSZCEEP-IRXDYDNUSA-N
MW324.46 g/mol
LogP4.87
Rot. Bonds13

About (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid

(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid (PubChem CID 71443326) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
PubChem CID71443326
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17-/m0/s1
InChIKeyWZYZDHVPSZCEEP-IRXDYDNUSA-N
XLogP4.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.87
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 (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid?
The IUPAC name of (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid (CID 71443326) is (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid?
The InChIKey is WZYZDHVPSZCEEP-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid?
(2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid is sourced from PubChem (CID 71443326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).