[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate

C12H16O2 — CID 11194859

IUPAC[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate
SMILESC#C[C@@H](OC(C)=O)C(=C=C)CCCC
InChIInChI=1S/C12H16O2/c1-5-8-9-11(6-2)12(7-3)14-10(4)13/h3,12H,2,5,8-9H2,1,4H3/t12-/m1/s1
InChIKeyKDYWCNKFZYXSIR-GFCCVEGCSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds5

About [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate

[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate (PubChem CID 11194859) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate
PubChem CID11194859
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate
SMILESC#C[C@@H](OC(C)=O)C(=C=C)CCCC
InChIInChI=1S/C12H16O2/c1-5-8-9-11(6-2)12(7-3)14-10(4)13/h3,12H,2,5,8-9H2,1,4H3/t12-/m1/s1
InChIKeyKDYWCNKFZYXSIR-GFCCVEGCSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-ethenylideneoctan-3-yl] acetate
CID 101219632
3-ethenylidene-2-ethylheptanoic acid
CID 86080137
[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate
CID 88760475
[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
CID 135054062
[(2S)-3-oxopentadecan-2-yl] acetate
CID 101242684
butyl 2-acetyloxypentanoate
CID 141161504
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
undec-1-en-3-yl acetate
CID 3023472
1-acetyloxytetradecyl acetate
CID 88785738
(2-methyl-6-methylidenedec-1-en-3-yn-5-yl) 2,2-dimethylpropanoate
CID 102399231
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
butyl 2-acetyloxyoctadecanoate
CID 87275943

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate?
The IUPAC name of [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate (CID 11194859) is [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate.
What is the SMILES notation for [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate?
The canonical SMILES for [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate is C#C[C@@H](OC(C)=O)C(=C=C)CCCC.
What is the InChIKey of [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate?
The InChIKey is KDYWCNKFZYXSIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-8-9-11(6-2)12(7-3)14-10(4)13/h3,12H,2,5,8-9H2,1,4H3/t12-/m1/s1.
What are the key properties of [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate?
[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate has a molecular weight of 192.26 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-ethenylideneoct-1-yn-3-yl] acetate is sourced from PubChem (CID 11194859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).