(4-ethyl-2-methylidenehexyl) prop-2-enoate

C12H20O2 — CID 87287373

IUPAC(4-ethyl-2-methylidenehexyl) prop-2-enoate
SMILESC=CC(=O)OCC(=C)CC(CC)CC
InChIInChI=1S/C12H20O2/c1-5-11(6-2)8-10(4)9-14-12(13)7-3/h7,11H,3-6,8-9H2,1-2H3
InChIKeyIXLJRQSSRIDJCI-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds7

About (4-ethyl-2-methylidenehexyl) prop-2-enoate

(4-ethyl-2-methylidenehexyl) prop-2-enoate (PubChem CID 87287373) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4-ethyl-2-methylidenehexyl) prop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-2-methylidenehexyl) prop-2-enoate
PubChem CID87287373
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4-ethyl-2-methylidenehexyl) prop-2-enoate
SMILESC=CC(=O)OCC(=C)CC(CC)CC
InChIInChI=1S/C12H20O2/c1-5-11(6-2)8-10(4)9-14-12(13)7-3/h7,11H,3-6,8-9H2,1-2H3
InChIKeyIXLJRQSSRIDJCI-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
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 (4-ethyl-2-methylidenehexyl) prop-2-enoate?
The IUPAC name of (4-ethyl-2-methylidenehexyl) prop-2-enoate (CID 87287373) is (4-ethyl-2-methylidenehexyl) prop-2-enoate.
What is the SMILES notation for (4-ethyl-2-methylidenehexyl) prop-2-enoate?
The canonical SMILES for (4-ethyl-2-methylidenehexyl) prop-2-enoate is C=CC(=O)OCC(=C)CC(CC)CC.
What is the InChIKey of (4-ethyl-2-methylidenehexyl) prop-2-enoate?
The InChIKey is IXLJRQSSRIDJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-11(6-2)8-10(4)9-14-12(13)7-3/h7,11H,3-6,8-9H2,1-2H3.
What are the key properties of (4-ethyl-2-methylidenehexyl) prop-2-enoate?
(4-ethyl-2-methylidenehexyl) prop-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methylidenehexyl) prop-2-enoate is sourced from PubChem (CID 87287373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).