4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid

C16H20O8 — CID 91371568

IUPAC4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC1CCC(COC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C16H20O8/c17-13(18)5-7-15(21)23-9-11-1-2-12(4-3-11)10-24-16(22)8-6-14(19)20/h5-8,11-12H,1-4,9-10H2,(H,17,18)(H,19,20)
InChIKeyJJPFOVPWPDXODJ-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.16
Rot. Bonds8

About 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid

4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid (PubChem CID 91371568) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
PubChem CID91371568
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC1CCC(COC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C16H20O8/c17-13(18)5-7-15(21)23-9-11-1-2-12(4-3-11)10-24-16(22)8-6-14(19)20/h5-8,11-12H,1-4,9-10H2,(H,17,18)(H,19,20)
InChIKeyJJPFOVPWPDXODJ-UHFFFAOYSA-N
XLogP1.16
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropylmethyl (E)-but-2-enoate
CID 15625753
4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate
CID 118908468
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
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
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
CID 118444005
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid (CID 91371568) is 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCC1CCC(COC(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid?
The InChIKey is JJPFOVPWPDXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c17-13(18)5-7-15(21)23-9-11-1-2-12(4-3-11)10-24-16(22)8-6-14(19)20/h5-8,11-12H,1-4,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid?
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid has a molecular weight of 340.33 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 91371568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).