(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid

C10H14O5 — CID 163195358

IUPAC(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
SMILESC/C=C(/C=O)[C@H](CC(=O)O)CC(=O)OC
InChIInChI=1S/C10H14O5/c1-3-7(6-11)8(4-9(12)13)5-10(14)15-2/h3,6,8H,4-5H2,1-2H3,(H,12,13)/b7-3-/t8-/m1/s1
InChIKeyUSBRZMAIEUDVTA-LSFDQVSLSA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds6

About (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid

(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid (PubChem CID 163195358) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
PubChem CID163195358
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
SMILESC/C=C(/C=O)[C@H](CC(=O)O)CC(=O)OC
InChIInChI=1S/C10H14O5/c1-3-7(6-11)8(4-9(12)13)5-10(14)15-2/h3,6,8H,4-5H2,1-2H3,(H,12,13)/b7-3-/t8-/m1/s1
InChIKeyUSBRZMAIEUDVTA-LSFDQVSLSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
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 (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid?
The IUPAC name of (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid (CID 163195358) is (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid.
What is the SMILES notation for (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid?
The canonical SMILES for (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid is C/C=C(/C=O)[C@H](CC(=O)O)CC(=O)OC.
What is the InChIKey of (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid?
The InChIKey is USBRZMAIEUDVTA-LSFDQVSLSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-7(6-11)8(4-9(12)13)5-10(14)15-2/h3,6,8H,4-5H2,1-2H3,(H,12,13)/b7-3-/t8-/m1/s1.
What are the key properties of (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid?
(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid is sourced from PubChem (CID 163195358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).