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

C14H22O4 — CID 44582371

IUPAC(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-10-12(13(15)16)11(9(2)3)14(17)18-10/h10,12H,4-8H2,1-3H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyYRRSLYDRKSMUFU-ZYHUDNBSSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds6

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

(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (PubChem CID 44582371) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
PubChem CID44582371
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-8-10-12(13(15)16)11(9(2)3)14(17)18-10/h10,12H,4-8H2,1-3H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyYRRSLYDRKSMUFU-ZYHUDNBSSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.92
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
4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
CID 363541
Hydroxyisonobilin
CID 6438562

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (CID 44582371) is (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is CCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The InChIKey is YRRSLYDRKSMUFU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-8-10-12(13(15)16)11(9(2)3)14(17)18-10/h10,12H,4-8H2,1-3H3,(H,15,16)/t10-,12-/m1/s1.
What are the key properties of (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is sourced from PubChem (CID 44582371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).