[(E)-7-methyloct-2-en-4-yl] acetate

C11H20O2 — CID 13346338

IUPAC[(E)-7-methyloct-2-en-4-yl] acetate
SMILESC/C=C/C(CCC(C)C)OC(C)=O
InChIInChI=1S/C11H20O2/c1-5-6-11(13-10(4)12)8-7-9(2)3/h5-6,9,11H,7-8H2,1-4H3/b6-5+
InChIKeyWCQITYLANSPJTE-AATRIKPKSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About [(E)-7-methyloct-2-en-4-yl] acetate

[(E)-7-methyloct-2-en-4-yl] acetate (PubChem CID 13346338) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E)-7-methyloct-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(E)-7-methyloct-2-en-4-yl] acetate
PubChem CID13346338
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E)-7-methyloct-2-en-4-yl] acetate
SMILESC/C=C/C(CCC(C)C)OC(C)=O
InChIInChI=1S/C11H20O2/c1-5-6-11(13-10(4)12)8-7-9(2)3/h5-6,9,11H,7-8H2,1-4H3/b6-5+
InChIKeyWCQITYLANSPJTE-AATRIKPKSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-methyloct-2-en-4-yl] acetate?
The IUPAC name of [(E)-7-methyloct-2-en-4-yl] acetate (CID 13346338) is [(E)-7-methyloct-2-en-4-yl] acetate.
What is the SMILES notation for [(E)-7-methyloct-2-en-4-yl] acetate?
The canonical SMILES for [(E)-7-methyloct-2-en-4-yl] acetate is C/C=C/C(CCC(C)C)OC(C)=O.
What is the InChIKey of [(E)-7-methyloct-2-en-4-yl] acetate?
The InChIKey is WCQITYLANSPJTE-AATRIKPKSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-11(13-10(4)12)8-7-9(2)3/h5-6,9,11H,7-8H2,1-4H3/b6-5+.
What are the key properties of [(E)-7-methyloct-2-en-4-yl] acetate?
[(E)-7-methyloct-2-en-4-yl] acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-methyloct-2-en-4-yl] acetate is sourced from PubChem (CID 13346338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).