bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate

C30H44O8 — CID 59189171

IUPACbis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C(=O)OCOC4CCCCC4)(CC(C(=O)OCOC4CCCCC4)C3C1)C2
InChIInChI=1S/C30H44O8/c1-20(2)26(31)38-30-14-21-13-29(17-30,28(33)37-19-35-23-11-7-4-8-12-23)15-25(24(21)16-30)27(32)36-18-34-22-9-5-3-6-10-22/h21-25H,1,3-19H2,2H3
InChIKeyVPJUPBKVEZDJNK-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.37
Rot. Bonds10

About bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate

bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate (PubChem CID 59189171) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate.

Molecular Properties

Compound Namebis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate
PubChem CID59189171
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Namebis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C(=O)OCOC4CCCCC4)(CC(C(=O)OCOC4CCCCC4)C3C1)C2
InChIInChI=1S/C30H44O8/c1-20(2)26(31)38-30-14-21-13-29(17-30,28(33)37-19-35-23-11-7-4-8-12-23)15-25(24(21)16-30)27(32)36-18-34-22-9-5-3-6-10-22/h21-25H,1,3-19H2,2H3
InChIKeyVPJUPBKVEZDJNK-UHFFFAOYSA-N
XLogP5.37
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
CID 102589198
1-adamantylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexyloxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160519402
cyclopentyloxymethyl acetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
CID 143448458
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate?
The IUPAC name of bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate (CID 59189171) is bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate.
What is the SMILES notation for bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate?
The canonical SMILES for bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate is C=C(C)C(=O)OC12CC3CC(C(=O)OCOC4CCCCC4)(CC(C(=O)OCOC4CCCCC4)C3C1)C2.
What is the InChIKey of bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate?
The InChIKey is VPJUPBKVEZDJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O8/c1-20(2)26(31)38-30-14-21-13-29(17-30,28(33)37-19-35-23-11-7-4-8-12-23)15-25(24(21)16-30)27(32)36-18-34-22-9-5-3-6-10-22/h21-25H,1,3-19H2,2H3.
What are the key properties of bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate?
bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate has a molecular weight of 532.67 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexyloxymethyl) 1-(2-methylprop-2-enoyloxy)tricyclo[4.3.1.03,8]decane-4,6-dicarboxylate is sourced from PubChem (CID 59189171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).