[(3R)-4-ethenylideneoctan-3-yl] acetate

C12H20O2 — CID 101219632

IUPAC[(3R)-4-ethenylideneoctan-3-yl] acetate
SMILESC=C=C(CCCC)[C@@H](CC)OC(C)=O
InChIInChI=1S/C12H20O2/c1-5-8-9-11(6-2)12(7-3)14-10(4)13/h12H,2,5,7-9H2,1,3-4H3/t12-/m1/s1
InChIKeyPLTYOHKMJJHPMH-GFCCVEGCSA-N
MW196.29 g/mol
LogP3.23
Rot. Bonds6

About [(3R)-4-ethenylideneoctan-3-yl] acetate

[(3R)-4-ethenylideneoctan-3-yl] acetate (PubChem CID 101219632) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(3R)-4-ethenylideneoctan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-4-ethenylideneoctan-3-yl] acetate
PubChem CID101219632
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(3R)-4-ethenylideneoctan-3-yl] acetate
SMILESC=C=C(CCCC)[C@@H](CC)OC(C)=O
InChIInChI=1S/C12H20O2/c1-5-8-9-11(6-2)12(7-3)14-10(4)13/h12H,2,5,7-9H2,1,3-4H3/t12-/m1/s1
InChIKeyPLTYOHKMJJHPMH-GFCCVEGCSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate
CID 11194859
3-ethenylidene-2-ethylheptanoic acid
CID 86080137
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
2-acetyloxybutanoic acid
CID 13327294
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
propyl 2-acetyloxybutanoate
CID 141161519
4-oxodec-1-en-5-yl acetate
CID 11138418
[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
CID 135054062
(3S)-4-ethenylidenenonan-3-ol
CID 101219622
1,1,2-trichloropent-1-en-3-yl acetate
CID 88729244
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-ethenylideneoctan-3-yl] acetate?
The IUPAC name of [(3R)-4-ethenylideneoctan-3-yl] acetate (CID 101219632) is [(3R)-4-ethenylideneoctan-3-yl] acetate.
What is the SMILES notation for [(3R)-4-ethenylideneoctan-3-yl] acetate?
The canonical SMILES for [(3R)-4-ethenylideneoctan-3-yl] acetate is C=C=C(CCCC)[C@@H](CC)OC(C)=O.
What is the InChIKey of [(3R)-4-ethenylideneoctan-3-yl] acetate?
The InChIKey is PLTYOHKMJJHPMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-8-9-11(6-2)12(7-3)14-10(4)13/h12H,2,5,7-9H2,1,3-4H3/t12-/m1/s1.
What are the key properties of [(3R)-4-ethenylideneoctan-3-yl] acetate?
[(3R)-4-ethenylideneoctan-3-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-ethenylideneoctan-3-yl] acetate is sourced from PubChem (CID 101219632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).