[(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate

C14H16O4 — CID 46944343

IUPAC[(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate
SMILESC=C(OC)/C(=C/OCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H16O4/c1-11(16-3)14(18-12(2)15)10-17-9-13-7-5-4-6-8-13/h4-8,10H,1,9H2,2-3H3/b14-10-
InChIKeyPFJABAMIFJBTHU-UVTDQMKNSA-N
MW248.28 g/mol
LogP2.77
Rot. Bonds6

About [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate

[(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate (PubChem CID 46944343) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate
PubChem CID46944343
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate
SMILESC=C(OC)/C(=C/OCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H16O4/c1-11(16-3)14(18-12(2)15)10-17-9-13-7-5-4-6-8-13/h4-8,10H,1,9H2,2-3H3/b14-10-
InChIKeyPFJABAMIFJBTHU-UVTDQMKNSA-N
XLogP2.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate?
The IUPAC name of [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate (CID 46944343) is [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate.
What is the SMILES notation for [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate?
The canonical SMILES for [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate is C=C(OC)/C(=C/OCc1ccccc1)OC(C)=O.
What is the InChIKey of [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate?
The InChIKey is PFJABAMIFJBTHU-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H16O4/c1-11(16-3)14(18-12(2)15)10-17-9-13-7-5-4-6-8-13/h4-8,10H,1,9H2,2-3H3/b14-10-.
What are the key properties of [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate?
[(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate has a molecular weight of 248.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-3-methoxy-1-phenylmethoxybuta-1,3-dien-2-yl] acetate is sourced from PubChem (CID 46944343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).