(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one

C13H18O3 — CID 122218283

IUPAC(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one
SMILESC=CCCOC1=CC(=O)O[C@]1(C)CCC=C
InChIInChI=1S/C13H18O3/c1-4-6-8-13(3)11(10-12(14)16-13)15-9-7-5-2/h4-5,10H,1-2,6-9H2,3H3/t13-/m1/s1
InChIKeyQLPDZPKKQPNFMG-CYBMUJFWSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds7

About (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one

(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one (PubChem CID 122218283) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one.

Molecular Properties

Compound Name(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one
PubChem CID122218283
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one
SMILESC=CCCOC1=CC(=O)O[C@]1(C)CCC=C
InChIInChI=1S/C13H18O3/c1-4-6-8-13(3)11(10-12(14)16-13)15-9-7-5-2/h4-5,10H,1-2,6-9H2,3H3/t13-/m1/s1
InChIKeyQLPDZPKKQPNFMG-CYBMUJFWSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-methoxyhept-2-enoate
CID 102364634
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
2(5H)-Furanone, 5-(3-butenyl)-4-methoxy-
CID 11480668
ethyl (E)-3-[(2R)-5,5-dimethyloxolan-2-yl]prop-2-enoate
CID 25265956
(2S,3R)-4-methoxy-3-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 101955745
[(2R)-2-(2-methylpropyl)-5-oxo-2H-furan-3-yl] acetate
CID 102186231
ethyl (2E)-2-[5-ethyl-5-[(Z)-prop-1-enyl]oxolan-2-ylidene]acetate
CID 134901962
ethyl (2E)-2-[5-ethyl-5-(2-methylprop-1-enyl)oxolan-2-ylidene]acetate
CID 134901992
ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate
CID 134981023
ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate
CID 134981737
ethyl (E)-3-(5,5-dimethyloxolan-2-yl)prop-2-enoate
CID 135039726
ethyl (2Z)-2-(5-ethenyl-3-ethyloxolan-2-ylidene)acetate
CID 10878423

Frequently Asked Questions

What is the IUPAC name of (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one?
The IUPAC name of (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one (CID 122218283) is (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one.
What is the SMILES notation for (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one?
The canonical SMILES for (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one is C=CCCOC1=CC(=O)O[C@]1(C)CCC=C.
What is the InChIKey of (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one?
The InChIKey is QLPDZPKKQPNFMG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-6-8-13(3)11(10-12(14)16-13)15-9-7-5-2/h4-5,10H,1-2,6-9H2,3H3/t13-/m1/s1.
What are the key properties of (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one?
(5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-but-3-enoxy-5-but-3-enyl-5-methylfuran-2-one is sourced from PubChem (CID 122218283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).