(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one

C14H22O3 — CID 10879182

IUPAC(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
SMILESCC(=O)C1C(=O)O[C@H](C)[C@]1(C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-9(2)7-6-8-14(5)11(4)17-13(16)12(14)10(3)15/h7,11-12H,6,8H2,1-5H3/t11-,12?,14+/m1/s1
InChIKeyRFGPSRDMSWSNDI-SOGVLRHJSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds4

About (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one

(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one (PubChem CID 10879182) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
PubChem CID10879182
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
SMILESCC(=O)C1C(=O)O[C@H](C)[C@]1(C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-9(2)7-6-8-14(5)11(4)17-13(16)12(14)10(3)15/h7,11-12H,6,8H2,1-5H3/t11-,12?,14+/m1/s1
InChIKeyRFGPSRDMSWSNDI-SOGVLRHJSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
(1R,2R,4R,6S,7S)-2,7-dimethyl-7-(4-methylpent-3-enyl)-3-oxatricyclo[4.1.1.02,4]octan-5-one
CID 170988893
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 71447340
[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
CID 11737109
2-[(4R,5R)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 1384038
2-[(4S,5S)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-2-oxo-1,3-oxazolidin-3-yl]acetate
CID 1384032
3-acetyl-5,5-diethyl-4,4-dimethyloxolan-2-one
CID 10560499
5-methyl-5-(4-methylpent-3-enyl)cyclohex-2-en-1-one
CID 11194863
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one?
The IUPAC name of (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one (CID 10879182) is (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one.
What is the SMILES notation for (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one?
The canonical SMILES for (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one is CC(=O)C1C(=O)O[C@H](C)[C@]1(C)CCC=C(C)C.
What is the InChIKey of (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one?
The InChIKey is RFGPSRDMSWSNDI-SOGVLRHJSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)7-6-8-14(5)11(4)17-13(16)12(14)10(3)15/h7,11-12H,6,8H2,1-5H3/t11-,12?,14+/m1/s1.
What are the key properties of (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one?
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one is sourced from PubChem (CID 10879182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).