(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid

C12H18O5 — CID 151352545

IUPAC(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
SMILESCC(C)=COCCCC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C12H18O5/c1-9(2)8-17-6-4-3-5-10(12(15)16)7-11(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b10-7-
InChIKeyOMTZRFCHKUQIRS-YFHOEESVSA-N
MW242.27 g/mol
LogP2.19
Rot. Bonds8

About (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid

(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid (PubChem CID 151352545) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
PubChem CID151352545
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid
SMILESCC(C)=COCCCC/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C12H18O5/c1-9(2)8-17-6-4-3-5-10(12(15)16)7-11(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b10-7-
InChIKeyOMTZRFCHKUQIRS-YFHOEESVSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic 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

(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
1-(2-methylprop-1-enoxy)heptane
CID 22234809
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
(E)-2-(3-trimethylsilylpropyl)but-2-enedioic acid
CID 87533904
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
CID 173220131
CID 173220131
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
CID 159117399
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329
5-[2-(2-methylprop-1-enoxy)ethoxy]-5-oxopentanoic acid
CID 150693955

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid (CID 151352545) is (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid is CC(C)=COCCCC/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid?
The InChIKey is OMTZRFCHKUQIRS-YFHOEESVSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(2)8-17-6-4-3-5-10(12(15)16)7-11(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b10-7-.
What are the key properties of (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid?
(Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid has a molecular weight of 242.27 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-methylprop-1-enoxy)butyl]but-2-enedioic acid is sourced from PubChem (CID 151352545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).