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

C18H30O4 — CID 44582396

IUPAC(2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-14-16(17(19)20)15(13(2)3)18(21)22-14/h14,16H,4-12H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
InChIKeySHUNHCUPXPOLCW-GDBMZVCRSA-N
MW310.43 g/mol
LogP4.48
Rot. Bonds10

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

(2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (PubChem CID 44582396) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
PubChem CID44582396
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
SMILESCCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-14-16(17(19)20)15(13(2)3)18(21)22-14/h14,16H,4-12H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
InChIKeySHUNHCUPXPOLCW-GDBMZVCRSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.48
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-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid (CID 44582396) is (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is CCCCCCCCCC[C@H]1OC(=O)C(=C(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
The InChIKey is SHUNHCUPXPOLCW-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-14-16(17(19)20)15(13(2)3)18(21)22-14/h14,16H,4-12H2,1-3H3,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid?
(2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid has a molecular weight of 310.43 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-decyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid is sourced from PubChem (CID 44582396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).