4-methylpent-1-en-3-yl acetate

C8H14O2 — CID 12793922

IUPAC4-methylpent-1-en-3-yl acetate
SMILESC=CC(OC(C)=O)C(C)C
InChIInChI=1S/C8H14O2/c1-5-8(6(2)3)10-7(4)9/h5-6,8H,1H2,2-4H3
InChIKeyXAKHEXKHMNYRCG-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds3

About 4-methylpent-1-en-3-yl acetate

4-methylpent-1-en-3-yl acetate (PubChem CID 12793922) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-methylpent-1-en-3-yl acetate.

Molecular Properties

Compound Name4-methylpent-1-en-3-yl acetate
PubChem CID12793922
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-methylpent-1-en-3-yl acetate
SMILESC=CC(OC(C)=O)C(C)C
InChIInChI=1S/C8H14O2/c1-5-8(6(2)3)10-7(4)9/h5-6,8H,1H2,2-4H3
InChIKeyXAKHEXKHMNYRCG-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
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 4-methylpent-1-en-3-yl acetate?
The IUPAC name of 4-methylpent-1-en-3-yl acetate (CID 12793922) is 4-methylpent-1-en-3-yl acetate.
What is the SMILES notation for 4-methylpent-1-en-3-yl acetate?
The canonical SMILES for 4-methylpent-1-en-3-yl acetate is C=CC(OC(C)=O)C(C)C.
What is the InChIKey of 4-methylpent-1-en-3-yl acetate?
The InChIKey is XAKHEXKHMNYRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-8(6(2)3)10-7(4)9/h5-6,8H,1H2,2-4H3.
What are the key properties of 4-methylpent-1-en-3-yl acetate?
4-methylpent-1-en-3-yl acetate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-en-3-yl acetate is sourced from PubChem (CID 12793922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).