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

C16H26O4 — CID 44582373

IUPAC(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-12-14(15(17)18)13(11(2)3)16(19)20-12/h12,14H,4-10H2,1-3H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyOBCJCWITXGBQCA-TZMCWYRMSA-N
MW282.38 g/mol
LogP3.70
Rot. Bonds8

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

(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (PubChem CID 44582373) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
PubChem CID44582373
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-12-14(15(17)18)13(11(2)3)16(19)20-12/h12,14H,4-10H2,1-3H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyOBCJCWITXGBQCA-TZMCWYRMSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.70
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
Inulicin
CID 75528891
Eupatoriopicrin
CID 5281461
(2R,3S)-C75
CID 9881506
Arctiopicrin
CID 5281423
Isoonopordopicrin
CID 156015311
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
3-Epinobilin
CID 131752037

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (CID 44582373) is (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is CCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The InChIKey is OBCJCWITXGBQCA-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-5-6-7-8-9-10-12-14(15(17)18)13(11(2)3)16(19)20-12/h12,14H,4-10H2,1-3H3,(H,17,18)/t12-,14-/m1/s1.
What are the key properties of (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is sourced from PubChem (CID 44582373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).