3-methylbut-2-enyl (Z)-2-methylbut-2-enoate

C10H16O2 — CID 6432943

IUPAC3-methylbut-2-enyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCC=C(C)C
InChIInChI=1S/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5-6H,7H2,1-4H3/b9-5-
InChIKeyWTDWXMWAIMIKSI-UITAMQMPSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds3

About 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate

3-methylbut-2-enyl (Z)-2-methylbut-2-enoate (PubChem CID 6432943) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name3-methylbut-2-enyl (Z)-2-methylbut-2-enoate
PubChem CID6432943
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methylbut-2-enyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCC=C(C)C
InChIInChI=1S/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5-6H,7H2,1-4H3/b9-5-
InChIKeyWTDWXMWAIMIKSI-UITAMQMPSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate?
The IUPAC name of 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate (CID 6432943) is 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate?
The InChIKey is WTDWXMWAIMIKSI-UITAMQMPSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5-6H,7H2,1-4H3/b9-5-.
What are the key properties of 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate?
3-methylbut-2-enyl (Z)-2-methylbut-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 6432943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).