[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate

C11H11ClO3 — CID 42612904

IUPAC[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
SMILESCC(=O)O/C(Cl)=C/C(C)=C/c1ccco1
InChIInChI=1S/C11H11ClO3/c1-8(6-10-4-3-5-14-10)7-11(12)15-9(2)13/h3-7H,1-2H3/b8-6+,11-7+
InChIKeyVABBMJYDACPQEV-JMFBPXTISA-N
MW226.66 g/mol
LogP3.33
Rot. Bonds3

About [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate

[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate (PubChem CID 42612904) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
PubChem CID42612904
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
SMILESCC(=O)O/C(Cl)=C/C(C)=C/c1ccco1
InChIInChI=1S/C11H11ClO3/c1-8(6-10-4-3-5-14-10)7-11(12)15-9(2)13/h3-7H,1-2H3/b8-6+,11-7+
InChIKeyVABBMJYDACPQEV-JMFBPXTISA-N
XLogP3.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
CID 5363486
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
[(Z)-1-chloro-2-phenylethenyl] acetate
CID 101229126
(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378
(2S)-2-(4-chlorophenoxy)-N-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]propanamide
CID 129437784
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
formaldehyde;furan-2-carbaldehyde;propan-2-one
CID 159909330
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826
(Z)-3-(furan-2-yl)-2-methoxyprop-2-enal
CID 102492012
[(1Z)-3-benzoyl-1-(furan-2-yl)hexa-1,5-dien-2-yl] acetate
CID 102390026
(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one
CID 135949130

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate (CID 42612904) is [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate is CC(=O)O/C(Cl)=C/C(C)=C/c1ccco1.
What is the InChIKey of [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate?
The InChIKey is VABBMJYDACPQEV-JMFBPXTISA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(6-10-4-3-5-14-10)7-11(12)15-9(2)13/h3-7H,1-2H3/b8-6+,11-7+.
What are the key properties of [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate?
[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate has a molecular weight of 226.66 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 42612904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).