methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate

C19H30O4 — CID 71451880

IUPACmethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
SMILESCCC1=C[C@@](CC)(C[C@@H](CC)CCC(C)=O)O/C1=C\C(=O)OC
InChIInChI=1S/C19H30O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h11,13,15H,6-10,12H2,1-5H3/b17-11-/t15-,19+/m0/s1
InChIKeyJAYYBPAEUHXZEF-LYTHMUMPSA-N
MW322.45 g/mol
LogP4.34
Rot. Bonds9

About methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate

methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate (PubChem CID 71451880) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
PubChem CID71451880
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
SMILESCCC1=C[C@@](CC)(C[C@@H](CC)CCC(C)=O)O/C1=C\C(=O)OC
InChIInChI=1S/C19H30O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h11,13,15H,6-10,12H2,1-5H3/b17-11-/t15-,19+/m0/s1
InChIKeyJAYYBPAEUHXZEF-LYTHMUMPSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate (CID 71451880) is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate is CCC1=C[C@@](CC)(C[C@@H](CC)CCC(C)=O)O/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate?
The InChIKey is JAYYBPAEUHXZEF-LYTHMUMPSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h11,13,15H,6-10,12H2,1-5H3/b17-11-/t15-,19+/m0/s1.
What are the key properties of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate?
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate has a molecular weight of 322.45 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate is sourced from PubChem (CID 71451880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).