[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate

C12H16O4 — CID 11206860

IUPAC[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate
SMILESC=C(C=O)[C@@H](CCOC(C)=O)/C(C=O)=C\C
InChIInChI=1S/C12H16O4/c1-4-11(8-14)12(9(2)7-13)5-6-16-10(3)15/h4,7-8,12H,2,5-6H2,1,3H3/b11-4-/t12-/m1/s1
InChIKeyLZLXLOXEZLDAJS-CSXHZRMWSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds7

About [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate

[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate (PubChem CID 11206860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate.

Molecular Properties

Compound Name[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate
PubChem CID11206860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate
SMILESC=C(C=O)[C@@H](CCOC(C)=O)/C(C=O)=C\C
InChIInChI=1S/C12H16O4/c1-4-11(8-14)12(9(2)7-13)5-6-16-10(3)15/h4,7-8,12H,2,5-6H2,1,3H3/b11-4-/t12-/m1/s1
InChIKeyLZLXLOXEZLDAJS-CSXHZRMWSA-N
XLogP1.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
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'}

Analyze [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
8-oxo-3,7-Dimethyl-6E-octenyl acetate
CID 11264314
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
CID 22394751
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373
Jasminanhydride
CID 16750859
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 163195358
4-Formyl-3-(2-oxoethyl)-4-hexenoic acid
CID 72326566
8-Acetoxy-2,6-dimethyl-2-octenal
CID 72775373
Nuzhenal A
CID 56931976
[(E)-6-methyl-7-oxohept-5-enyl] acetate
CID 11217639

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate?
The IUPAC name of [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate (CID 11206860) is [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate.
What is the SMILES notation for [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate?
The canonical SMILES for [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate is C=C(C=O)[C@@H](CCOC(C)=O)/C(C=O)=C\C.
What is the InChIKey of [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate?
The InChIKey is LZLXLOXEZLDAJS-CSXHZRMWSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-11(8-14)12(9(2)7-13)5-6-16-10(3)15/h4,7-8,12H,2,5-6H2,1,3H3/b11-4-/t12-/m1/s1.
What are the key properties of [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate?
[(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate has a molecular weight of 224.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-4-formyl-3-(3-oxoprop-1-en-2-yl)hex-4-enyl] acetate is sourced from PubChem (CID 11206860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).