4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate

C14H20O6S — CID 155255692

IUPAC4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CCCCC1)C(=O)OC1CS(=O)(=O)C1
InChIInChI=1S/C14H20O6S/c1-10(14(16)20-12-8-21(17,18)9-12)7-13(15)19-11-5-3-2-4-6-11/h11-12H,1-9H2
InChIKeyBJHJCAHZZCWGAC-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.15
Rot. Bonds5

About 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate (PubChem CID 155255692) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
PubChem CID155255692
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC1CCCCC1)C(=O)OC1CS(=O)(=O)C1
InChIInChI=1S/C14H20O6S/c1-10(14(16)20-12-8-21(17,18)9-12)7-13(15)19-11-5-3-2-4-6-11/h11-12H,1-9H2
InChIKeyBJHJCAHZZCWGAC-UHFFFAOYSA-N
XLogP1.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cycloheptyloxy-2-methylidene-4-oxobutanoyl)oxyacetic acid
CID 155255732
cyclododecyl 2-methylidenebutanoate
CID 57244431
cyclohexyl 2-(trimethylsilylmethyl)prop-2-enoate
CID 66947933
2-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxy-3,3,3-trifluoropropanoic acid
CID 155255476
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
(2R,3S)-2-acetamido-3-(4-cyclooctyloxy-2-methylidene-4-oxobutanoyl)oxybutanoic acid
CID 155255749
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-methylidenebutanedioate
CID 21134251
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154624905

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate (CID 155255692) is 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate is C=C(CC(=O)OC1CCCCC1)C(=O)OC1CS(=O)(=O)C1.
What is the InChIKey of 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate?
The InChIKey is BJHJCAHZZCWGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-10(14(16)20-12-8-21(17,18)9-12)7-13(15)19-11-5-3-2-4-6-11/h11-12H,1-9H2.
What are the key properties of 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate has a molecular weight of 316.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-(1,1-dioxothietan-3-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 155255692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).