[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate

C10H14O2 — CID 87775097

IUPAC[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate
SMILESC=C/C(C)=C/OC(=O)C(=C)CC
InChIInChI=1S/C10H14O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,7H,1,4,6H2,2-3H3/b8-7+
InChIKeyRBOPQDRGMMTKOU-BQYQJAHWSA-N
MW166.22 g/mol
LogP2.59
Rot. Bonds4

About [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate

[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate (PubChem CID 87775097) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate
PubChem CID87775097
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate
SMILESC=C/C(C)=C/OC(=O)C(=C)CC
InChIInChI=1S/C10H14O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,7H,1,4,6H2,2-3H3/b8-7+
InChIKeyRBOPQDRGMMTKOU-BQYQJAHWSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-allyl acrylate
CID 331669
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Isoprene methyl methacrylate
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Ethyl 2-methylene-4-pentenoate
CID 11829534
Ethyl 2-ethenylidenepent-4-enoate
CID 11954602
Ethyl vinyl acrylate
CID 17827951
2-Methylbuta-1,3-diene;methyl prop-2-enoate
CID 18993824
Butyl 2-methylidenepent-4-enoate
CID 20187280
Prop-1-enyl 2-methylprop-2-enoate
CID 54217866
Butyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
CID 87374443
2-Methylbuta-1,3-diene;propyl 2-methylprop-2-enoate
CID 87716744
Ethyl 2-methylprop-2-enoate;2-methylbuta-1,3-diene
CID 87717143

Frequently Asked Questions

What is the IUPAC name of [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate?
The IUPAC name of [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate (CID 87775097) is [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate.
What is the SMILES notation for [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate?
The canonical SMILES for [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate is C=C/C(C)=C/OC(=O)C(=C)CC.
What is the InChIKey of [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate?
The InChIKey is RBOPQDRGMMTKOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5,7H,1,4,6H2,2-3H3/b8-7+.
What are the key properties of [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate?
[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate has a molecular weight of 166.22 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate is sourced from PubChem (CID 87775097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).