(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid

C14H22O5 — CID 87835598

IUPAC(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCC(=COCCOC(=O)/C=C/C(=O)O)CC
InChIInChI=1S/C14H22O5/c1-3-5-6-12(4-2)11-18-9-10-19-14(17)8-7-13(15)16/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)/b8-7+,12-11?
InChIKeyJBFPSHVPIPSBPS-RQDYCKPOSA-N
MW270.32 g/mol
LogP2.67
Rot. Bonds10

About (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid (PubChem CID 87835598) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid
PubChem CID87835598
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid
SMILESCCCCC(=COCCOC(=O)/C=C/C(=O)O)CC
InChIInChI=1S/C14H22O5/c1-3-5-6-12(4-2)11-18-9-10-19-14(17)8-7-13(15)16/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)/b8-7+,12-11?
InChIKeyJBFPSHVPIPSBPS-RQDYCKPOSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
1-(2-ethylhex-1-enoxy)decane
CID 166758323
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
(Z)-4-(2-octadecoxyethoxy)-4-oxobut-2-enoic acid
CID 139634873
4-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 57356593
4-(2-decoxyethoxy)-4-oxobut-2-enoic acid
CID 154239717
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
CID 159117399

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid (CID 87835598) is (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid is CCCCC(=COCCOC(=O)/C=C/C(=O)O)CC.
What is the InChIKey of (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is JBFPSHVPIPSBPS-RQDYCKPOSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-5-6-12(4-2)11-18-9-10-19-14(17)8-7-13(15)16/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)/b8-7+,12-11?.
What are the key properties of (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-ethylhex-1-enoxy)ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 87835598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).