3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate

C₅₁H₈₄O₇ — CID 134526991

About 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate

3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate (PubChem CID 134526991) has the molecular formula C₅₁H₈₄O₇ and a molecular weight of 809.23 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate
• PubChem CID: 134526991
• Molecular Formula: C₅₁H₈₄O₇
• Molecular Weight: 809.23 g/mol
• Exact Mass: 808.62
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)cc(CCCOC(=O)C(C)(C)C)c1OCCC(CC)(CO)CO
• InChI: InChI=1S/C51H84O7/c1-8-10-11-14-38-17-19-39(20-18-38)40-21-23-41(24-22-40)42-25-27-43(28-26-42)46-33-44(15-12-30-57-48(54)37(3)4)47(56-32-29-51(9-2,35-52)36-53)45(34-46)16-13-31-58-49(55)50(5,6)7/h33-34,38-43,52-53H,3,8-32,35-36H2,1-2,4-7H3
• InChIKey: GCSZFFHRCZIDQR-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.23
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate (CID 134526991) is 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)cc(CCCOC(=O)C(C)(C)C)c1OCCC(CC)(CO)CO.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate?

The InChIKey is GCSZFFHRCZIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84O7/c1-8-10-11-14-38-17-19-39(20-18-38)40-21-23-41(24-22-40)42-25-27-43(28-26-42)46-33-44(15-12-30-57-48(54)37(3)4)47(56-32-29-51(9-2,35-52)36-53)45(34-46)16-13-31-58-49(55)50(5,6)7/h33-34,38-43,52-53H,3,8-32,35-36H2,1-2,4-7H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate?

3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate has a molecular weight of 809.23 g/mol, XLogP of 11.88, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134526991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134526991 — identifiers, structure, computed properties (public domain)

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