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

C16H24O4 — CID 132513017

IUPACmethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate
SMILESCCC1=C[C@@](CC)(C[C@@H](C=O)CC)O/C1=C\C(=O)OC
InChIInChI=1S/C16H24O4/c1-5-12(11-17)9-16(7-3)10-13(6-2)14(20-16)8-15(18)19-4/h8,10-12H,5-7,9H2,1-4H3/b14-8-/t12-,16+/m0/s1
InChIKeyMEQQFLOLVQEZJK-HNHCUVKTSA-N
MW280.36 g/mol
LogP3.17
Rot. Bonds7

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

methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate (PubChem CID 132513017) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate
PubChem CID132513017
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate
SMILESCCC1=C[C@@](CC)(C[C@@H](C=O)CC)O/C1=C\C(=O)OC
InChIInChI=1S/C16H24O4/c1-5-12(11-17)9-16(7-3)10-13(6-2)14(20-16)8-15(18)19-4/h8,10-12H,5-7,9H2,1-4H3/b14-8-/t12-,16+/m0/s1
InChIKeyMEQQFLOLVQEZJK-HNHCUVKTSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formylbutyl]furan-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate (CID 132513017) is methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate is CCC1=C[C@@](CC)(C[C@@H](C=O)CC)O/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate?
The InChIKey is MEQQFLOLVQEZJK-HNHCUVKTSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-12(11-17)9-16(7-3)10-13(6-2)14(20-16)8-15(18)19-4/h8,10-12H,5-7,9H2,1-4H3/b14-8-/t12-,16+/m0/s1.
What are the key properties of methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate?
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-formylbutyl]furan-2-ylidene]acetate has a molecular weight of 280.36 g/mol, XLogP of 3.17, 7 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-formylbutyl]furan-2-ylidene]acetate is sourced from PubChem (CID 132513017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).