ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate

C11H18O4 — CID 134861250

IUPACethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate
SMILESC/C=C\C/C(C(=O)OCC)=C(\O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7,12H,5-6,8H2,1-3H3/b7-4-,10-9-
InChIKeyROAVNQVKDZZTKB-NSPOTZJRSA-N
MW214.26 g/mol
LogP2.32
Rot. Bonds6

About ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate

ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate (PubChem CID 134861250) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate.

Molecular Properties

Compound Nameethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate
PubChem CID134861250
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate
SMILESC/C=C\C/C(C(=O)OCC)=C(\O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7,12H,5-6,8H2,1-3H3/b7-4-,10-9-
InChIKeyROAVNQVKDZZTKB-NSPOTZJRSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15204813
(1Z,4E)-1-ethoxy-2-ethoxycarbonyl-6-oxohepta-1,4-dien-1-olate
CID 134861195
carbanide;ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate;nickel(2+)
CID 134861249
ethyl (2E)-2-(1-hydroxyethylidene)pent-4-enoate
CID 99118677
3-Butoxycarbonylhexa-2,5-dienoic acid
CID 54204533
5-Butoxycarbonylhexa-2,5-dienoic acid
CID 54505888
Ethyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
CID 87249998
5-Ethoxycarbonylhexa-2,5-dienoic acid;ethyl prop-2-enoate
CID 87250003
5-Ethoxycarbonylhexa-2,5-dienoic acid;methyl prop-2-enoate
CID 87250006
Butyl prop-2-enoate;5-methoxycarbonylhexa-2,5-dienoic acid
CID 87452977
5-Ethoxycarbonylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 88345249
Butyl acetate;5-methoxycarbonylhexa-2,5-dienoic acid
CID 88715043

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate?
The IUPAC name of ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate (CID 134861250) is ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate.
What is the SMILES notation for ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate?
The canonical SMILES for ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate is C/C=C\C/C(C(=O)OCC)=C(\O)OCC.
What is the InChIKey of ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate?
The InChIKey is ROAVNQVKDZZTKB-NSPOTZJRSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h4,7,12H,5-6,8H2,1-3H3/b7-4-,10-9-.
What are the key properties of ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate?
ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate has a molecular weight of 214.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2Z)-2-[ethoxy(hydroxy)methylidene]hex-4-enoate is sourced from PubChem (CID 134861250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).