3,5,5-trimethylhept-6-en-1-yn-3-yl acetate

C12H18O2 — CID 101351610

IUPAC3,5,5-trimethylhept-6-en-1-yn-3-yl acetate
SMILESC#CC(C)(CC(C)(C)C=C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-7-11(4,5)9-12(6,8-2)14-10(3)13/h2,7H,1,9H2,3-6H3
InChIKeyNAMNSSBPBKQBHC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds4

About 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate

3,5,5-trimethylhept-6-en-1-yn-3-yl acetate (PubChem CID 101351610) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate.

Molecular Properties

Compound Name3,5,5-trimethylhept-6-en-1-yn-3-yl acetate
PubChem CID101351610
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,5,5-trimethylhept-6-en-1-yn-3-yl acetate
SMILESC#CC(C)(CC(C)(C)C=C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-7-11(4,5)9-12(6,8-2)14-10(3)13/h2,7H,1,9H2,3-6H3
InChIKeyNAMNSSBPBKQBHC-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate?
The IUPAC name of 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate (CID 101351610) is 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate.
What is the SMILES notation for 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate?
The canonical SMILES for 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate is C#CC(C)(CC(C)(C)C=C)OC(C)=O.
What is the InChIKey of 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate?
The InChIKey is NAMNSSBPBKQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-11(4,5)9-12(6,8-2)14-10(3)13/h2,7H,1,9H2,3-6H3.
What are the key properties of 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate?
3,5,5-trimethylhept-6-en-1-yn-3-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhept-6-en-1-yn-3-yl acetate is sourced from PubChem (CID 101351610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).