1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate

C14H18Cl2O4 — CID 87186758

IUPAC1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C1(C(=O)Cl)CCCCC1C(=O)Cl
InChIInChI=1S/C14H18Cl2O4/c1-8(2)12(18)20-9(3)14(13(16)19)7-5-4-6-10(14)11(15)17/h9-10H,1,4-7H2,2-3H3
InChIKeyHVLQSKCASIQKLI-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.20
Rot. Bonds5

About 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate

1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate (PubChem CID 87186758) has the molecular formula C14H18Cl2O4 and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate
PubChem CID87186758
Molecular FormulaC14H18Cl2O4
Molecular Weight321.20 g/mol
Exact Mass320.06
IUPAC Name1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C1(C(=O)Cl)CCCCC1C(=O)Cl
InChIInChI=1S/C14H18Cl2O4/c1-8(2)12(18)20-9(3)14(13(16)19)7-5-4-6-10(14)11(15)17/h9-10H,1,4-7H2,2-3H3
InChIKeyHVLQSKCASIQKLI-UHFFFAOYSA-N
XLogP3.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methylprop-2-enoyloxy)-2-propan-2-ylcyclohexane-1-carboxylate
CID 135226801
1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 141470621
1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate
CID 22891758
propan-2-yl 2-methylprop-2-enoate
CID 146421311
propan-2-yl 1-hydroxy-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 85247477
1-cyclohexylsulfonylethyl 2-methylprop-2-enoate
CID 171762763
bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
CID 139823116
(1-cyclopropyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533362
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate (CID 87186758) is 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C1(C(=O)Cl)CCCCC1C(=O)Cl.
What is the InChIKey of 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate?
The InChIKey is HVLQSKCASIQKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O4/c1-8(2)12(18)20-9(3)14(13(16)19)7-5-4-6-10(14)11(15)17/h9-10H,1,4-7H2,2-3H3.
What are the key properties of 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate?
1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate has a molecular weight of 321.20 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87186758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).