cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C15H15BrO4 — CID 98615534

IUPACcis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)[C@@H](C(=O)/C=C/c2ccco2)C(=O)[C@@H]1Br
InChIInChI=1S/C15H15BrO4/c1-15(2)8-11(18)12(13(19)14(15)16)10(17)6-5-9-4-3-7-20-9/h3-7,12,14H,8H2,1-2H3/b6-5+/t12-,14+/m1/s1
InChIKeyUMCMRJQFKGPVLH-LJXRPBPOSA-N
MW339.19 g/mol
LogP2.81
Rot. Bonds3

About cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 98615534) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Namecis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID98615534
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Namecis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)[C@@H](C(=O)/C=C/c2ccco2)C(=O)[C@@H]1Br
InChIInChI=1S/C15H15BrO4/c1-15(2)8-11(18)12(13(19)14(15)16)10(17)6-5-9-4-3-7-20-9/h3-7,12,14H,8H2,1-2H3/b6-5+/t12-,14+/m1/s1
InChIKeyUMCMRJQFKGPVLH-LJXRPBPOSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-(2S,4R)-4-chloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 98615587
methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
CID 163178305
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
CID 59090942
CID 59090942
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-3-(furan-2-yl)prop-2-enamide
CID 79711579
2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
CID 55108577
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
4-(furan-2-yl)but-3-ene-2-thione
CID 170923429

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 98615534) is cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)[C@@H](C(=O)/C=C/c2ccco2)C(=O)[C@@H]1Br.
What is the InChIKey of cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is UMCMRJQFKGPVLH-LJXRPBPOSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-15(2)8-11(18)12(13(19)14(15)16)10(17)6-5-9-4-3-7-20-9/h3-7,12,14H,8H2,1-2H3/b6-5+/t12-,14+/m1/s1.
What are the key properties of cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 339.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-4-bromo-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 98615534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).