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

C11H16O2 — CID 102073465

IUPAC5,5-dimethylhept-6-en-1-yn-3-yl acetate
SMILESC#CC(CC(C)(C)C=C)OC(C)=O
InChIInChI=1S/C11H16O2/c1-6-10(13-9(3)12)8-11(4,5)7-2/h1,7,10H,2,8H2,3-5H3
InChIKeyNDPPTXGVASPUCP-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds4

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

5,5-dimethylhept-6-en-1-yn-3-yl acetate (PubChem CID 102073465) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5,5-dimethylhept-6-en-1-yn-3-yl acetate.

Molecular Properties

Compound Name5,5-dimethylhept-6-en-1-yn-3-yl acetate
PubChem CID102073465
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5,5-dimethylhept-6-en-1-yn-3-yl acetate
SMILESC#CC(CC(C)(C)C=C)OC(C)=O
InChIInChI=1S/C11H16O2/c1-6-10(13-9(3)12)8-11(4,5)7-2/h1,7,10H,2,8H2,3-5H3
InChIKeyNDPPTXGVASPUCP-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
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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Related Compounds

2-Methylnona-1,8-dien-3-yn-5-yl acetate
CID 102082344
2,7,7-Trimethylnona-1,8-dien-3-yn-5-yl acetate
CID 102082347
[2-(Acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate
CID 102380278
2,2-Dimethylhex-5-en-3-yl acetate
CID 13429792
Ethyl 3-ethynyl-3-methylpent-4-enoate
CID 21670492
Ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 153475075
[(4S,6S)-6-methyloct-7-en-1-yn-4-yl] acetate
CID 160083056
[(3R)-4,4-dimethylhex-5-en-3-yl] acetate
CID 10975925
[(3R)-4,4-dimethylhept-6-en-3-yl] acetate
CID 12154121
5,5-Dimethyloct-1-en-7-yn-3-yl acetate
CID 100963438
3,5,5-Trimethylhept-6-en-1-yn-3-yl acetate
CID 101351610
3,3,5-Trimethylundec-1-en-6-yn-5-yl acetate
CID 101351612

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhept-6-en-1-yn-3-yl acetate?
The IUPAC name of 5,5-dimethylhept-6-en-1-yn-3-yl acetate (CID 102073465) is 5,5-dimethylhept-6-en-1-yn-3-yl acetate.
What is the SMILES notation for 5,5-dimethylhept-6-en-1-yn-3-yl acetate?
The canonical SMILES for 5,5-dimethylhept-6-en-1-yn-3-yl acetate is C#CC(CC(C)(C)C=C)OC(C)=O.
What is the InChIKey of 5,5-dimethylhept-6-en-1-yn-3-yl acetate?
The InChIKey is NDPPTXGVASPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-10(13-9(3)12)8-11(4,5)7-2/h1,7,10H,2,8H2,3-5H3.
What are the key properties of 5,5-dimethylhept-6-en-1-yn-3-yl acetate?
5,5-dimethylhept-6-en-1-yn-3-yl acetate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhept-6-en-1-yn-3-yl acetate is sourced from PubChem (CID 102073465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).