(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate

C14H22O2 — CID 163037957

IUPAC(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate
SMILESC=CC(C=C(C)COC(=O)CCC)C(=C)C
InChIInChI=1S/C14H22O2/c1-6-8-14(15)16-10-12(5)9-13(7-2)11(3)4/h7,9,13H,2-3,6,8,10H2,1,4-5H3
InChIKeyAIGHMGUTQUTCPA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.65
Rot. Bonds7

About (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate

(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate (PubChem CID 163037957) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate.

Molecular Properties

Compound Name(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate
PubChem CID163037957
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate
SMILESC=CC(C=C(C)COC(=O)CCC)C(=C)C
InChIInChI=1S/C14H22O2/c1-6-8-14(15)16-10-12(5)9-13(7-2)11(3)4/h7,9,13H,2-3,6,8,10H2,1,4-5H3
InChIKeyAIGHMGUTQUTCPA-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.65
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

[(4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
CID 162943769
ethyl butanoate;formic acid
CID 160963123
ethenyl butanoate;prop-2-enyl 2-methylprop-2-enoate
CID 174874911
ethenyl acetate;ethyl butanoate
CID 174534174
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
propan-2-yloxymethyl butanoate
CID 87360583
(4-methyl-3-oxopent-4-enyl) butanoate
CID 170015933
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
butane-2,3-dione;ethyl butanoate
CID 158568600
[(E)-4,4,4-trideuterio-2-methylbut-2-enyl] hexanoate
CID 91748465

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate?
The IUPAC name of (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate (CID 163037957) is (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate.
What is the SMILES notation for (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate?
The canonical SMILES for (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate is C=CC(C=C(C)COC(=O)CCC)C(=C)C.
What is the InChIKey of (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate?
The InChIKey is AIGHMGUTQUTCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-8-14(15)16-10-12(5)9-13(7-2)11(3)4/h7,9,13H,2-3,6,8,10H2,1,4-5H3.
What are the key properties of (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate?
(4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate has a molecular weight of 222.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2,5-dimethylhexa-2,5-dienyl) butanoate is sourced from PubChem (CID 163037957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).