bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate

C32H44O12 — CID 170682343

IUPACbis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C1CCC(C(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CC1
InChIInChI=1S/C32H44O12/c1-7-25(33)39-17-31(11-5,18-40-26(34)8-2)21-43-29(37)23-13-15-24(16-14-23)30(38)44-22-32(12-6,19-41-27(35)9-3)20-42-28(36)10-4/h7-10,23-24H,1-4,11-22H2,5-6H3
InChIKeyVFZCHUZXHHCREC-UHFFFAOYSA-N
MW620.69 g/mol
LogP3.59
Rot. Bonds20

About bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate

bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate (PubChem CID 170682343) has the molecular formula C32H44O12 and a molecular weight of 620.69 g/mol. Its IUPAC name is bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
PubChem CID170682343
Molecular FormulaC32H44O12
Molecular Weight620.69 g/mol
Exact Mass620.28
IUPAC Namebis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C1CCC(C(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CC1
InChIInChI=1S/C32H44O12/c1-7-25(33)39-17-31(11-5,18-40-26(34)8-2)21-43-29(37)23-13-15-24(16-14-23)30(38)44-22-32(12-6,19-41-27(35)9-3)20-42-28(36)10-4/h7-10,23-24H,1-4,11-22H2,5-6H3
InChIKeyVFZCHUZXHHCREC-UHFFFAOYSA-N
XLogP3.59
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
2-[2-[2-[2-[2-[2-[2,2-bis[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 173016029
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680

Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate (CID 170682343) is bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C1CCC(C(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C)CC1.
What is the InChIKey of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is VFZCHUZXHHCREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O12/c1-7-25(33)39-17-31(11-5,18-40-26(34)8-2)21-43-29(37)23-13-15-24(16-14-23)30(38)44-22-32(12-6,19-41-27(35)9-3)20-42-28(36)10-4/h7-10,23-24H,1-4,11-22H2,5-6H3.
What are the key properties of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate?
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 620.69 g/mol, XLogP of 3.59, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 170682343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).