methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate

C9H14O4 — CID 139593684

IUPACmethyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate
SMILESCOC(=O)C/C=C\OC(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-7(2)9(11)13-6-4-5-8(10)12-3/h4,6-7H,5H2,1-3H3/b6-4-
InChIKeyKZGBLLYEZIENON-XQRVVYSFSA-N
MW186.21 g/mol
LogP1.26
Rot. Bonds4

About methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate

methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate (PubChem CID 139593684) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate
PubChem CID139593684
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate
SMILESCOC(=O)C/C=C\OC(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-7(2)9(11)13-6-4-5-8(10)12-3/h4,6-7H,5H2,1-3H3/b6-4-
InChIKeyKZGBLLYEZIENON-XQRVVYSFSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (Z)-4-(2-methylpropanoyloxy)but-3-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

methyl (Z)-5-methylhex-3-enoate
CID 117268010
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl (Z)-4-phenoxybut-3-enoate
CID 5371920
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
methyl (3Z,6Z,9Z)-11-hydroxyundeca-3,6,9-trienoate
CID 118240850
[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate
CID 134205666
(3-methoxy-3-oxopropylidene)tin
CID 88790044
methyl (E,5R)-5-nitrohex-3-enoate
CID 10725880
methyl 5-methylsulfonylhex-3-enoate
CID 175919931
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
methyl (3Z,5E)-5-aminohepta-3,5-dienoate
CID 167290715

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate?
The IUPAC name of methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate (CID 139593684) is methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate?
The canonical SMILES for methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate is COC(=O)C/C=C\OC(=O)C(C)C.
What is the InChIKey of methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate?
The InChIKey is KZGBLLYEZIENON-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(2)9(11)13-6-4-5-8(10)12-3/h4,6-7H,5H2,1-3H3/b6-4-.
What are the key properties of methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate?
methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate is sourced from PubChem (CID 139593684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).