2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid

C15H19BrO5 — CID 142667360

IUPAC2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESCCCCOC(=O)C(Br)C=C1C=CC(OCC(=O)O)=CC1
InChIInChI=1S/C15H19BrO5/c1-2-3-8-20-15(19)13(16)9-11-4-6-12(7-5-11)21-10-14(17)18/h4,6-7,9,13H,2-3,5,8,10H2,1H3,(H,17,18)
InChIKeyBNTBUUXEXFWHEW-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.96
Rot. Bonds8

About 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid

2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid (PubChem CID 142667360) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid
PubChem CID142667360
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESCCCCOC(=O)C(Br)C=C1C=CC(OCC(=O)O)=CC1
InChIInChI=1S/C15H19BrO5/c1-2-3-8-20-15(19)13(16)9-11-4-6-12(7-5-11)21-10-14(17)18/h4,6-7,9,13H,2-3,5,8,10H2,1H3,(H,17,18)
InChIKeyBNTBUUXEXFWHEW-UHFFFAOYSA-N
XLogP2.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-bromo-3-[4-(2-methoxy-2-oxoethoxy)cyclohexa-2,4-dien-1-ylidene]propanoate
CID 86753045
octyl 2-bromo-3-oxopropanoate
CID 132916305
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
butyl 2-butylhexanoate;stannane
CID 172996715
dibutyl 2-bromobutanedioate
CID 45116964
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
butyl prop-2-enoate;cyclobutene-1-carboxylic acid
CID 87104912
1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
CID 174413839
1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 70032401
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid (CID 142667360) is 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid is CCCCOC(=O)C(Br)C=C1C=CC(OCC(=O)O)=CC1.
What is the InChIKey of 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The InChIKey is BNTBUUXEXFWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-2-3-8-20-15(19)13(16)9-11-4-6-12(7-5-11)21-10-14(17)18/h4,6-7,9,13H,2-3,5,8,10H2,1H3,(H,17,18).
What are the key properties of 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid?
2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid has a molecular weight of 359.22 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-3-butoxy-3-oxopropylidene)cyclohexa-1,5-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 142667360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).