[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate

C19H28O6 — CID 87957533

IUPAC[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
SMILESC=C/C=C/OC(C)=O.CCCCOC(=O)C1CCC=CC1OC(C)=O
InChIInChI=1S/C13H20O4.C6H8O2/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14;1-3-4-5-8-6(2)7/h6,8,11-12H,3-5,7,9H2,1-2H3;3-5H,1H2,2H3/b;5-4+
InChIKeyGZHSWOPCLYKSHH-RCKHEGBHSA-N
MW352.43 g/mol
LogP3.48
Rot. Bonds7

About [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate

[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate (PubChem CID 87957533) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
PubChem CID87957533
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
SMILESC=C/C=C/OC(C)=O.CCCCOC(=O)C1CCC=CC1OC(C)=O
InChIInChI=1S/C13H20O4.C6H8O2/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14;1-3-4-5-8-6(2)7/h6,8,11-12H,3-5,7,9H2,1-2H3;3-5H,1H2,2H3/b;5-4+
InChIKeyGZHSWOPCLYKSHH-RCKHEGBHSA-N
XLogP3.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate (CID 87957533) is [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate is C=C/C=C/OC(C)=O.CCCCOC(=O)C1CCC=CC1OC(C)=O.
What is the InChIKey of [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is GZHSWOPCLYKSHH-RCKHEGBHSA-N. The full InChI is InChI=1S/C13H20O4.C6H8O2/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14;1-3-4-5-8-6(2)7/h6,8,11-12H,3-5,7,9H2,1-2H3;3-5H,1H2,2H3/b;5-4+.
What are the key properties of [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 87957533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).