methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

C10H14O4 — CID 123186994

IUPACmethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESCC=C(C=O)[C@@H](CC=O)CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,5,7,9H,4,6H2,1-2H3/t9-/m0/s1
InChIKeyCZLFKEGUMBDLBK-VIFPVBQESA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds6

About methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate

methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (PubChem CID 123186994) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID123186994
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILESCC=C(C=O)[C@@H](CC=O)CC(=O)OC
InChIInChI=1S/C10H14O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,5,7,9H,4,6H2,1-2H3/t9-/m0/s1
InChIKeyCZLFKEGUMBDLBK-VIFPVBQESA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
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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Related Compounds

Methyl (4S)-4-((1E)-1-formyl-1-propen-1-yl)-3,4-dihydro-2-oxo-2H-pyran-5-carboxylate
CID 20054903
4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
CID 22394751
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
CID 10013857
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
Nuzhenal A
CID 56931976
Methyl 4-formylhex-4-enoate
CID 85381405
Methyl 2-(2-formylcyclopent-2-en-1-yl)acetate
CID 101166722

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The IUPAC name of methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate (CID 123186994) is methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate.
What is the SMILES notation for methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The canonical SMILES for methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is CC=C(C=O)[C@@H](CC=O)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
The InChIKey is CZLFKEGUMBDLBK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,5,7,9H,4,6H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate?
methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate is sourced from PubChem (CID 123186994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).