3-methylidenepent-4-enyl prop-2-enoate

C9H12O2 — CID 543940

IUPAC3-methylidenepent-4-enyl prop-2-enoate
SMILESC=CC(=C)CCOC(=O)C=C
InChIInChI=1S/C9H12O2/c1-4-8(3)6-7-11-9(10)5-2/h4-5H,1-3,6-7H2
InChIKeyJXJIFXQENGGNIB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds5

About 3-methylidenepent-4-enyl prop-2-enoate

3-methylidenepent-4-enyl prop-2-enoate (PubChem CID 543940) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methylidenepent-4-enyl prop-2-enoate.

Molecular Properties

Compound Name3-methylidenepent-4-enyl prop-2-enoate
PubChem CID543940
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methylidenepent-4-enyl prop-2-enoate
SMILESC=CC(=C)CCOC(=O)C=C
InChIInChI=1S/C9H12O2/c1-4-8(3)6-7-11-9(10)5-2/h4-5H,1-3,6-7H2
InChIKeyJXJIFXQENGGNIB-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepent-4-enyl prop-2-enoate?
The IUPAC name of 3-methylidenepent-4-enyl prop-2-enoate (CID 543940) is 3-methylidenepent-4-enyl prop-2-enoate.
What is the SMILES notation for 3-methylidenepent-4-enyl prop-2-enoate?
The canonical SMILES for 3-methylidenepent-4-enyl prop-2-enoate is C=CC(=C)CCOC(=O)C=C.
What is the InChIKey of 3-methylidenepent-4-enyl prop-2-enoate?
The InChIKey is JXJIFXQENGGNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-8(3)6-7-11-9(10)5-2/h4-5H,1-3,6-7H2.
What are the key properties of 3-methylidenepent-4-enyl prop-2-enoate?
3-methylidenepent-4-enyl prop-2-enoate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepent-4-enyl prop-2-enoate is sourced from PubChem (CID 543940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).