buta-1,2-dienyl 2-ethylhexanoate

C12H20O2 — CID 87098964

IUPACbuta-1,2-dienyl 2-ethylhexanoate
SMILESCC=C=COC(=O)C(CC)CCCC
InChIInChI=1S/C12H20O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h5,10-11H,4,6-7,9H2,1-3H3
InChIKeyPOTGKFNANKTIJK-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.43
Rot. Bonds6

About buta-1,2-dienyl 2-ethylhexanoate

buta-1,2-dienyl 2-ethylhexanoate (PubChem CID 87098964) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is buta-1,2-dienyl 2-ethylhexanoate.

Molecular Properties

Compound Namebuta-1,2-dienyl 2-ethylhexanoate
PubChem CID87098964
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namebuta-1,2-dienyl 2-ethylhexanoate
SMILESCC=C=COC(=O)C(CC)CCCC
InChIInChI=1S/C12H20O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h5,10-11H,4,6-7,9H2,1-3H3
InChIKeyPOTGKFNANKTIJK-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,2-dienyl 2-ethylhexanoate?
The IUPAC name of buta-1,2-dienyl 2-ethylhexanoate (CID 87098964) is buta-1,2-dienyl 2-ethylhexanoate.
What is the SMILES notation for buta-1,2-dienyl 2-ethylhexanoate?
The canonical SMILES for buta-1,2-dienyl 2-ethylhexanoate is CC=C=COC(=O)C(CC)CCCC.
What is the InChIKey of buta-1,2-dienyl 2-ethylhexanoate?
The InChIKey is POTGKFNANKTIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-7-9-11(6-3)12(13)14-10-8-5-2/h5,10-11H,4,6-7,9H2,1-3H3.
What are the key properties of buta-1,2-dienyl 2-ethylhexanoate?
buta-1,2-dienyl 2-ethylhexanoate has a molecular weight of 196.29 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dienyl 2-ethylhexanoate is sourced from PubChem (CID 87098964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).