[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate

C10H16O4 — CID 163046038

IUPAC[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
SMILESC=C(COC(=O)/C(C)=C\C)[C@H](C)OO
InChIInChI=1S/C10H16O4/c1-5-7(2)10(11)13-6-8(3)9(4)14-12/h5,9,12H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1
InChIKeyAMMCEABUWWJLGZ-PGBBXKAQSA-N
MW200.23 g/mol
LogP1.93
Rot. Bonds5

About [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate

[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate (PubChem CID 163046038) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
PubChem CID163046038
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
SMILESC=C(COC(=O)/C(C)=C\C)[C@H](C)OO
InChIInChI=1S/C10H16O4/c1-5-7(2)10(11)13-6-8(3)9(4)14-12/h5,9,12H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1
InChIKeyAMMCEABUWWJLGZ-PGBBXKAQSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate 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

2-Butenoic acid, 2-methyl-, 1-methylpropyl ester, (E)-
CID 6378649
Isopropyl 2-methyl-2E-pentenoate
CID 15071057
Dominicalure I
CID 11830104
[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
CID 162955701
[(2R)-2-hydroperoxy-2-methylbut-3-enyl] (Z)-2-methylbut-2-enoate
CID 163020172
2-Pentyl 2-methyl-2-pentenoate
CID 9855670
Citraconic acid di-n-butyl ester
CID 87182916
3-Methyl-3-butenyl 2-methylcrotonate
CID 16205382
3-Methyl-3-butenyl 2-methylisocrotonate
CID 16205381
Butan-2-yl 2-methylbut-2-enoate
CID 4066733
pentan-2-yl (E)-2-methylbut-2-enoate
CID 88229189
Propane-1,3-diyl bis((E)-2-methylbut-2-enoate)
CID 91698353

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate (CID 163046038) is [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate is C=C(COC(=O)/C(C)=C\C)[C@H](C)OO.
What is the InChIKey of [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
The InChIKey is AMMCEABUWWJLGZ-PGBBXKAQSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-7(2)10(11)13-6-8(3)9(4)14-12/h5,9,12H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1.
What are the key properties of [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163046038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).