(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid

C9H10O4 — CID 67502750

IUPAC(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid
SMILESC=CC1(OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C9H10O4/c1-2-9(5-6-9)13-8(12)4-3-7(10)11/h2-4H,1,5-6H2,(H,10,11)/b4-3+
InChIKeyCEISPVPOULKREJ-ONEGZZNKSA-N
MW182.17 g/mol
LogP0.89
Rot. Bonds4

About (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid

(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid (PubChem CID 67502750) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid
PubChem CID67502750
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid
SMILESC=CC1(OC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C9H10O4/c1-2-9(5-6-9)13-8(12)4-3-7(10)11/h2-4H,1,5-6H2,(H,10,11)/b4-3+
InChIKeyCEISPVPOULKREJ-ONEGZZNKSA-N
XLogP0.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethenylcyclopropyl) prop-2-enoate
CID 22991067
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 67065086
(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
CID 150892803
(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
(E)-but-2-enedioic acid;oxalic acid
CID 159788115
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
(E)-but-2-enedioic acid;ethenoxyethene
CID 87702747

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid (CID 67502750) is (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid is C=CC1(OC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is CEISPVPOULKREJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-9(5-6-9)13-8(12)4-3-7(10)11/h2-4H,1,5-6H2,(H,10,11)/b4-3+.
What are the key properties of (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 182.17 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67502750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).