(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid

C15H24O4 — CID 44582372

IUPAC(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C15H24O4/c1-4-5-6-7-8-9-11-13(14(16)17)12(10(2)3)15(18)19-11/h11,13H,4-9H2,1-3H3,(H,16,17)/t11-,13-/m1/s1
InChIKeyXXZJGUIDIPCQOC-DGCLKSJQSA-N
MW268.35 g/mol
LogP3.31
Rot. Bonds7

About (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid

(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (PubChem CID 44582372) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
PubChem CID44582372
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C15H24O4/c1-4-5-6-7-8-9-11-13(14(16)17)12(10(2)3)15(18)19-11/h11,13H,4-9H2,1-3H3,(H,16,17)/t11-,13-/m1/s1
InChIKeyXXZJGUIDIPCQOC-DGCLKSJQSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.31
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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Related Compounds

Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid
CID 4248455
Eupatoriopicrin
CID 5281461
Deacetylinulicin
CID 25018670
(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
(2R,3S)-4-Methylidene-5-Oxo-2-Propyloxolane-3-Carboxylic Acid
CID 21579153
4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
CID 221373
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)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (CID 44582372) is (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is CCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The InChIKey is XXZJGUIDIPCQOC-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-5-6-7-8-9-11-13(14(16)17)12(10(2)3)15(18)19-11/h11,13H,4-9H2,1-3H3,(H,16,17)/t11-,13-/m1/s1.
What are the key properties of (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is sourced from PubChem (CID 44582372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).