[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate

C12H18O2 — CID 162943769

IUPAC[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
SMILESC=C[C@H](C=C(C)COC(C)=O)C(=C)C
InChIInChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/t12-/m1/s1
InChIKeyMYZPBDIATBBLPX-GFCCVEGCSA-N
MW194.27 g/mol
LogP2.87
Rot. Bonds5

About [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate

[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate (PubChem CID 162943769) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate.

Molecular Properties

Compound Name[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
PubChem CID162943769
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
SMILESC=C[C@H](C=C(C)COC(C)=O)C(=C)C
InChIInChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/t12-/m1/s1
InChIKeyMYZPBDIATBBLPX-GFCCVEGCSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate
CID 163037957
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
3-ethenyl-2-methylpenta-1,4-diene;yttrium
CID 158513176
[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl] acetate
CID 156682914
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
2-oxopropyl acetate;bis(vanadium)
CID 175077929
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
chloroethene;ethyl acetate
CID 19771492
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
The IUPAC name of [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate (CID 162943769) is [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate.
What is the SMILES notation for [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
The canonical SMILES for [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate is C=C[C@H](C=C(C)COC(C)=O)C(=C)C.
What is the InChIKey of [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
The InChIKey is MYZPBDIATBBLPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/t12-/m1/s1.
What are the key properties of [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate is sourced from PubChem (CID 162943769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).