[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate

C8H12O2 — CID 87502435

IUPAC[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C/OC(=O)/C(C)=C/C
InChIInChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+
InChIKeyVLTJSVWRJJLMOW-YDFGWWAZSA-N
MW140.18 g/mol
LogP2.03
Rot. Bonds2

About [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate

[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate (PubChem CID 87502435) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
PubChem CID87502435
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C/OC(=O)/C(C)=C/C
InChIInChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+
InChIKeyVLTJSVWRJJLMOW-YDFGWWAZSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate (CID 87502435) is [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate is C/C=C/OC(=O)/C(C)=C/C.
What is the InChIKey of [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is VLTJSVWRJJLMOW-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+.
What are the key properties of [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 140.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 87502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).