4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate

C16H22O5 — CID 147635035

IUPAC4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C16H22O5/c1-16(2)10-12(9-13(17)11-16)5-4-8-21-15(19)7-6-14(18)20-3/h6-7,9H,4-5,8,10-11H2,1-3H3/b7-6+
InChIKeyGGLYJANDHIEJPH-VOTSOKGWSA-N
MW294.35 g/mol
LogP2.35
Rot. Bonds6

About 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 147635035) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID147635035
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C16H22O5/c1-16(2)10-12(9-13(17)11-16)5-4-8-21-15(19)7-6-14(18)20-3/h6-7,9H,4-5,8,10-11H2,1-3H3/b7-6+
InChIKeyGGLYJANDHIEJPH-VOTSOKGWSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

ethyl 4-(5,5-dimethyl-3-oxocyclohexen-1-yl)butanoate
CID 15437664
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
CID 159804375
5,5-dimethyl-3-(2-methylsulfinylethyl)cyclohex-2-en-1-one
CID 130900751
4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate
CID 162030805
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471453
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one
CID 13139357
5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 15626300
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (CID 147635035) is 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is GGLYJANDHIEJPH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22O5/c1-16(2)10-12(9-13(17)11-16)5-4-8-21-15(19)7-6-14(18)20-3/h6-7,9H,4-5,8,10-11H2,1-3H3/b7-6+.
What are the key properties of 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 294.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 147635035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).