(2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid

C19H32O4 — CID 44582397

IUPAC(2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-11-12-13-15-17(18(20)21)16(14(2)3)19(22)23-15/h15,17H,4-13H2,1-3H3,(H,20,21)/t15-,17-/m1/s1
InChIKeyRESUZWQXMGIFHK-NVXWUHKLSA-N
MW324.46 g/mol
LogP4.87
Rot. Bonds11

About (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid

(2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid (PubChem CID 44582397) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid
PubChem CID44582397
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-11-12-13-15-17(18(20)21)16(14(2)3)19(22)23-15/h15,17H,4-13H2,1-3H3,(H,20,21)/t15-,17-/m1/s1
InChIKeyRESUZWQXMGIFHK-NVXWUHKLSA-N
XLogP4.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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'}

Analyze (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid with MolForge

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Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid
CID 4248455
Eupatoriopicrin
CID 5281461
(2R,3S)-C75
CID 9881506
Arctiopicrin
CID 5281423
6-O-Isobutyrylbritannilactone
CID 50917934
Hiyodorilactone A
CID 5281471
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
CID 5281490
4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 221373
4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
CID 363541
Hydroxyisonobilin
CID 6438562
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid (CID 44582397) is (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid is CCCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid?
The InChIKey is RESUZWQXMGIFHK-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-5-6-7-8-9-10-11-12-13-15-17(18(20)21)16(14(2)3)19(22)23-15/h15,17H,4-13H2,1-3H3,(H,20,21)/t15-,17-/m1/s1.
What are the key properties of (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid?
(2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-oxo-4-propan-2-ylidene-2-undecyloxolane-3-carboxylic acid is sourced from PubChem (CID 44582397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).