bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate

C22H30O8 — CID 139823115

IUPACbis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(CC)OC(=O)C1C=CCCC1C(=O)OC(CC)OC(=O)C(=C)C
InChIInChI=1S/C22H30O8/c1-7-17(27-19(23)13(3)4)29-21(25)15-11-9-10-12-16(15)22(26)30-18(8-2)28-20(24)14(5)6/h9,11,15-18H,3,5,7-8,10,12H2,1-2,4,6H3
InChIKeyDKXZXPCRBKHUMQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.37
Rot. Bonds10

About bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate

bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 139823115) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate
PubChem CID139823115
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Namebis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(CC)OC(=O)C1C=CCCC1C(=O)OC(CC)OC(=O)C(=C)C
InChIInChI=1S/C22H30O8/c1-7-17(27-19(23)13(3)4)29-21(25)15-11-9-10-12-16(15)22(26)30-18(8-2)28-20(24)14(5)6/h9,11,15-18H,3,5,7-8,10,12H2,1-2,4,6H3
InChIKeyDKXZXPCRBKHUMQ-UHFFFAOYSA-N
XLogP3.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohexane-1,2-dicarboxylate
CID 139823116
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
CID 139640338
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
6-[1-(2-methylprop-2-enoxy)propoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 101298122
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
2-[4-hydroxy-2-(2-methylprop-2-enoxy)butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 151598801

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate (CID 139823115) is bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate is C=C(C)C(=O)OC(CC)OC(=O)C1C=CCCC1C(=O)OC(CC)OC(=O)C(=C)C.
What is the InChIKey of bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is DKXZXPCRBKHUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-7-17(27-19(23)13(3)4)29-21(25)15-11-9-10-12-16(15)22(26)30-18(8-2)28-20(24)14(5)6/h9,11,15-18H,3,5,7-8,10,12H2,1-2,4,6H3.
What are the key properties of bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate?
bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-methylprop-2-enoyloxy)propyl] cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 139823115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).