2,2-dimethylhex-5-enyl acetate

C10H18O2 — CID 10374853

IUPAC2,2-dimethylhex-5-enyl acetate
SMILESC=CCCC(C)(C)COC(C)=O
InChIInChI=1S/C10H18O2/c1-5-6-7-10(3,4)8-12-9(2)11/h5H,1,6-8H2,2-4H3
InChIKeyILKXIFOZEAMUSP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About 2,2-dimethylhex-5-enyl acetate

2,2-dimethylhex-5-enyl acetate (PubChem CID 10374853) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethylhex-5-enyl acetate.

Molecular Properties

Compound Name2,2-dimethylhex-5-enyl acetate
PubChem CID10374853
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethylhex-5-enyl acetate
SMILESC=CCCC(C)(C)COC(C)=O
InChIInChI=1S/C10H18O2/c1-5-6-7-10(3,4)8-12-9(2)11/h5H,1,6-8H2,2-4H3
InChIKeyILKXIFOZEAMUSP-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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 2,2-dimethylhex-5-enyl acetate?
The IUPAC name of 2,2-dimethylhex-5-enyl acetate (CID 10374853) is 2,2-dimethylhex-5-enyl acetate.
What is the SMILES notation for 2,2-dimethylhex-5-enyl acetate?
The canonical SMILES for 2,2-dimethylhex-5-enyl acetate is C=CCCC(C)(C)COC(C)=O.
What is the InChIKey of 2,2-dimethylhex-5-enyl acetate?
The InChIKey is ILKXIFOZEAMUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-10(3,4)8-12-9(2)11/h5H,1,6-8H2,2-4H3.
What are the key properties of 2,2-dimethylhex-5-enyl acetate?
2,2-dimethylhex-5-enyl acetate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhex-5-enyl acetate is sourced from PubChem (CID 10374853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).