1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid

C36H54O12 — CID 70541878

IUPAC1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid
SMILESC=CC(=O)OCCCCCCC1(C(=O)O)CC(CCCCCCOC(=O)C=C)(C(=O)O)CC(CCCCCCOC(=O)C=C)(C(=O)O)C1
InChIInChI=1S/C36H54O12/c1-4-28(37)46-22-16-10-7-13-19-34(31(40)41)25-35(32(42)43,20-14-8-11-17-23-47-29(38)5-2)27-36(26-34,33(44)45)21-15-9-12-18-24-48-30(39)6-3/h4-6H,1-3,7-27H2,(H,40,41)(H,42,43)(H,44,45)
InChIKeyGHYSYRNFWYRNQN-UHFFFAOYSA-N
MW678.82 g/mol
LogP6.42
Rot. Bonds27

About 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid

1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid (PubChem CID 70541878) has the molecular formula C36H54O12 and a molecular weight of 678.82 g/mol. Its IUPAC name is 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid
PubChem CID70541878
Molecular FormulaC36H54O12
Molecular Weight678.82 g/mol
Exact Mass678.36
IUPAC Name1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid
SMILESC=CC(=O)OCCCCCCC1(C(=O)O)CC(CCCCCCOC(=O)C=C)(C(=O)O)CC(CCCCCCOC(=O)C=C)(C(=O)O)C1
InChIInChI=1S/C36H54O12/c1-4-28(37)46-22-16-10-7-13-19-34(31(40)41)25-35(32(42)43,20-14-8-11-17-23-47-29(38)5-2)27-36(26-34,33(44)45)21-15-9-12-18-24-48-30(39)6-3/h4-6H,1-3,7-27H2,(H,40,41)(H,42,43)(H,44,45)
InChIKeyGHYSYRNFWYRNQN-UHFFFAOYSA-N
XLogP6.42
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
[(E)-20-prop-2-enoyloxyicos-10-enyl] prop-2-enoate
CID 101145209

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid?
The IUPAC name of 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid (CID 70541878) is 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid?
The canonical SMILES for 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid is C=CC(=O)OCCCCCCC1(C(=O)O)CC(CCCCCCOC(=O)C=C)(C(=O)O)CC(CCCCCCOC(=O)C=C)(C(=O)O)C1.
What is the InChIKey of 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid?
The InChIKey is GHYSYRNFWYRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O12/c1-4-28(37)46-22-16-10-7-13-19-34(31(40)41)25-35(32(42)43,20-14-8-11-17-23-47-29(38)5-2)27-36(26-34,33(44)45)21-15-9-12-18-24-48-30(39)6-3/h4-6H,1-3,7-27H2,(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid?
1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid has a molecular weight of 678.82 g/mol, XLogP of 6.42, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(6-prop-2-enoyloxyhexyl)cyclohexane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 70541878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).