3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C46H66O7 — CID 138735440

About 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138735440) has the molecular formula C46H66O7 and a molecular weight of 731.03 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138735440
• Molecular Formula: C46H66O7
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.48
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(C4CCCCC4)CC3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CC)(CO)CO
• InChI: InChI=1S/C46H66O7/c1-7-46(30-47,31-48)23-26-51-43-39(15-11-24-52-44(49)32(2)3)28-41(29-40(43)16-12-25-53-45(50)33(4)5)42-22-21-38(27-34(42)6)37-19-17-36(18-20-37)35-13-9-8-10-14-35/h21-22,27-29,35-37,47-48H,2,4,7-20,23-26,30-31H2,1,3,5-6H3
• InChIKey: BOVGZFAFZKNLBU-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	9.77
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]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 138735440) is 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCC(C4CCCCC4)CC3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CC)(CO)CO.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is BOVGZFAFZKNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O7/c1-7-46(30-47,31-48)23-26-51-43-39(15-11-24-52-44(49)32(2)3)28-41(29-40(43)16-12-25-53-45(50)33(4)5)42-22-21-38(27-34(42)6)37-19-17-36(18-20-37)35-13-9-8-10-14-35/h21-22,27-29,35-37,47-48H,2,4,7-20,23-26,30-31H2,1,3,5-6H3.

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

3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 731.03 g/mol, XLogP of 9.77, 20 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]-5-[4-(4-cyclohexylcyclohexyl)-2-methylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138735440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).