methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate

C19H28O4 — CID 66575621

IUPACmethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate
SMILESCCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC
InChIInChI=1S/C19H28O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h9-11,13,15H,6-8,12H2,1-5H3/b10-9+,17-11-/t15-,19+/m0/s1
InChIKeyDCHODBHTJLPAJL-WJNDYHRLSA-N
MW320.43 g/mol
LogP4.12
Rot. Bonds8

About methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate

methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate (PubChem CID 66575621) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate
PubChem CID66575621
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate
SMILESCCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC
InChIInChI=1S/C19H28O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h9-11,13,15H,6-8,12H2,1-5H3/b10-9+,17-11-/t15-,19+/m0/s1
InChIKeyDCHODBHTJLPAJL-WJNDYHRLSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.12
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-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate (CID 66575621) is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate is CCC1=C[C@@](CC)(C[C@H](/C=C/C(C)=O)CC)O/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate?
The InChIKey is DCHODBHTJLPAJL-WJNDYHRLSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-15(10-9-14(4)20)12-19(8-3)13-16(7-2)17(23-19)11-18(21)22-5/h9-11,13,15H,6-8,12H2,1-5H3/b10-9+,17-11-/t15-,19+/m0/s1.
What are the key properties of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate?
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate has a molecular weight of 320.43 g/mol, XLogP of 4.12, 8 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-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate is sourced from PubChem (CID 66575621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).