(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid

C10H14O4 — CID 87622637

IUPAC(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
SMILESCC/C=C\CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)/b4-3-,7-6+
InChIKeyZIWMBXKEHIWHLY-WWVFNRLHSA-N
MW198.22 g/mol
LogP1.53
Rot. Bonds6

About (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid

(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid (PubChem CID 87622637) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
PubChem CID87622637
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
SMILESCC/C=C\CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)/b4-3-,7-6+
InChIKeyZIWMBXKEHIWHLY-WWVFNRLHSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91697840
(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
CID 139646437
1-O-heptadecyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697881
1-O-decyl 4-O-[(E)-hex-3-enyl] (E)-but-2-enedioate
CID 91697820
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 118562744
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-dodec-7-enoxy-4-oxobut-2-enoic acid
CID 156869813
[(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
CID 20833816
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
[(E)-hex-3-enyl] carbonochloridate
CID 13308511

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid (CID 87622637) is (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid is CC/C=C\CCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid?
The InChIKey is ZIWMBXKEHIWHLY-WWVFNRLHSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h3-4,6-7H,2,5,8H2,1H3,(H,11,12)/b4-3-,7-6+.
What are the key properties of (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid?
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 87622637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).