3,3-dimethylpenta-1,4-dien-2-yl acetate

C9H14O2 — CID 101395994

IUPAC3,3-dimethylpenta-1,4-dien-2-yl acetate
SMILESC=CC(C)(C)C(=C)OC(C)=O
InChIInChI=1S/C9H14O2/c1-6-9(4,5)7(2)11-8(3)10/h6H,1-2H2,3-5H3
InChIKeyGTCYDMFWRGYLFV-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.28
Rot. Bonds3

About 3,3-dimethylpenta-1,4-dien-2-yl acetate

3,3-dimethylpenta-1,4-dien-2-yl acetate (PubChem CID 101395994) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,3-dimethylpenta-1,4-dien-2-yl acetate.

Molecular Properties

Compound Name3,3-dimethylpenta-1,4-dien-2-yl acetate
PubChem CID101395994
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,3-dimethylpenta-1,4-dien-2-yl acetate
SMILESC=CC(C)(C)C(=C)OC(C)=O
InChIInChI=1S/C9H14O2/c1-6-9(4,5)7(2)11-8(3)10/h6H,1-2H2,3-5H3
InChIKeyGTCYDMFWRGYLFV-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpenta-1,4-dien-2-yl acetate?
The IUPAC name of 3,3-dimethylpenta-1,4-dien-2-yl acetate (CID 101395994) is 3,3-dimethylpenta-1,4-dien-2-yl acetate.
What is the SMILES notation for 3,3-dimethylpenta-1,4-dien-2-yl acetate?
The canonical SMILES for 3,3-dimethylpenta-1,4-dien-2-yl acetate is C=CC(C)(C)C(=C)OC(C)=O.
What is the InChIKey of 3,3-dimethylpenta-1,4-dien-2-yl acetate?
The InChIKey is GTCYDMFWRGYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-9(4,5)7(2)11-8(3)10/h6H,1-2H2,3-5H3.
What are the key properties of 3,3-dimethylpenta-1,4-dien-2-yl acetate?
3,3-dimethylpenta-1,4-dien-2-yl acetate has a molecular weight of 154.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpenta-1,4-dien-2-yl acetate is sourced from PubChem (CID 101395994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).