2,3-dimethylhex-4-yn-3-yl acetate

C10H16O2 — CID 2753160

IUPAC2,3-dimethylhex-4-yn-3-yl acetate
SMILESCC#CC(C)(OC(C)=O)C(C)C
InChIInChI=1S/C10H16O2/c1-6-7-10(5,8(2)3)12-9(4)11/h8H,1-5H3
InChIKeyGDLPSYFHHDBORA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds2

About 2,3-dimethylhex-4-yn-3-yl acetate

2,3-dimethylhex-4-yn-3-yl acetate (PubChem CID 2753160) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,3-dimethylhex-4-yn-3-yl acetate.

Molecular Properties

Compound Name2,3-dimethylhex-4-yn-3-yl acetate
PubChem CID2753160
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2,3-dimethylhex-4-yn-3-yl acetate
SMILESCC#CC(C)(OC(C)=O)C(C)C
InChIInChI=1S/C10H16O2/c1-6-7-10(5,8(2)3)12-9(4)11/h8H,1-5H3
InChIKeyGDLPSYFHHDBORA-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhex-4-yn-3-yl acetate?
The IUPAC name of 2,3-dimethylhex-4-yn-3-yl acetate (CID 2753160) is 2,3-dimethylhex-4-yn-3-yl acetate.
What is the SMILES notation for 2,3-dimethylhex-4-yn-3-yl acetate?
The canonical SMILES for 2,3-dimethylhex-4-yn-3-yl acetate is CC#CC(C)(OC(C)=O)C(C)C.
What is the InChIKey of 2,3-dimethylhex-4-yn-3-yl acetate?
The InChIKey is GDLPSYFHHDBORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-7-10(5,8(2)3)12-9(4)11/h8H,1-5H3.
What are the key properties of 2,3-dimethylhex-4-yn-3-yl acetate?
2,3-dimethylhex-4-yn-3-yl acetate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhex-4-yn-3-yl acetate is sourced from PubChem (CID 2753160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).