(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid

C14H18O7 — CID 150926004

IUPAC(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCC(=O)OC(=O)CC1CCCC1
InChIInChI=1S/C14H18O7/c15-11(16)5-6-12(17)20-8-7-13(18)21-14(19)9-10-3-1-2-4-10/h5-6,10H,1-4,7-9H2,(H,15,16)/b6-5+
InChIKeyLFAPZDSHJRUHJT-AATRIKPKSA-N
MW298.29 g/mol
LogP1.21
Rot. Bonds7

About (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid

(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid (PubChem CID 150926004) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid
PubChem CID150926004
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCCC(=O)OC(=O)CC1CCCC1
InChIInChI=1S/C14H18O7/c15-11(16)5-6-12(17)20-8-7-13(18)21-14(19)9-10-3-1-2-4-10/h5-6,10H,1-4,7-9H2,(H,15,16)/b6-5+
InChIKeyLFAPZDSHJRUHJT-AATRIKPKSA-N
XLogP1.21
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
CID 91371568
4-[4-(3-carboxyprop-2-enoyloxy)-4-oxobutanoyl]oxy-4-oxobut-2-enoic acid
CID 123873468
6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane
CID 67733437
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
prop-1-en-2-yl 2-cyclohexylacetate
CID 57350090
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate
CID 123197729
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid (CID 150926004) is (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCCC(=O)OC(=O)CC1CCCC1.
What is the InChIKey of (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
The InChIKey is LFAPZDSHJRUHJT-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18O7/c15-11(16)5-6-12(17)20-8-7-13(18)21-14(19)9-10-3-1-2-4-10/h5-6,10H,1-4,7-9H2,(H,15,16)/b6-5+.
What are the key properties of (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 150926004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).