butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate

C16H21BrO5 — CID 86753045

IUPACbutyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate
SMILESCCCCOC(=O)C(Br)C=C1C=CC(OCC(=O)OC)=CC1
InChIInChI=1S/C16H21BrO5/c1-3-4-9-21-16(19)14(17)10-12-5-7-13(8-6-12)22-11-15(18)20-2/h5,7-8,10,14H,3-4,6,9,11H2,1-2H3
InChIKeyDHIBEVCDQCUVJM-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.05
Rot. Bonds8

About butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate

butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate (PubChem CID 86753045) has the molecular formula C16H21BrO5 and a molecular weight of 373.24 g/mol. Its IUPAC name is butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate.

Molecular Properties

Compound Namebutyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate
PubChem CID86753045
Molecular FormulaC16H21BrO5
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Namebutyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate
SMILESCCCCOC(=O)C(Br)C=C1C=CC(OCC(=O)OC)=CC1
InChIInChI=1S/C16H21BrO5/c1-3-4-9-21-16(19)14(17)10-12-5-7-13(8-6-12)22-11-15(18)20-2/h5,7-8,10,14H,3-4,6,9,11H2,1-2H3
InChIKeyDHIBEVCDQCUVJM-UHFFFAOYSA-N
XLogP3.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate?
The IUPAC name of butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate (CID 86753045) is butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate.
What is the SMILES notation for butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate?
The canonical SMILES for butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate is CCCCOC(=O)C(Br)C=C1C=CC(OCC(=O)OC)=CC1.
What is the InChIKey of butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate?
The InChIKey is DHIBEVCDQCUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5/c1-3-4-9-21-16(19)14(17)10-12-5-7-13(8-6-12)22-11-15(18)20-2/h5,7-8,10,14H,3-4,6,9,11H2,1-2H3.
What are the key properties of butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate?
butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate has a molecular weight of 373.24 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate is sourced from PubChem (CID 86753045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).