3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate

C76H94O11 — CID 165040317

About 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate (PubChem CID 165040317) has the molecular formula C76H94O11 and a molecular weight of 1183.58 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate
• PubChem CID: 165040317
• Molecular Formula: C76H94O11
• Molecular Weight: 1183.58 g/mol
• Exact Mass: 1182.68
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC.C=C(C)C(=O)Oc1ccc2c(c1)C(=C)c1cc(OC(=O)C(=C)C)ccc1-2
• InChI: InChI=1S/C54H76O7.C22H18O4/c1-8-11-13-16-41-19-21-43(22-20-41)44-23-25-45(26-24-44)46-27-28-50(42(10-3)34-46)49-35-47(17-14-31-60-52(57)39(4)5)51(48(36-49)18-15-32-61-53(58)40(6)7)59-33-30-54(37-55,38-56)29-12-9-2;1-12(2)21(23)25-15-6-8-17-18-9-7-16(26-22(24)13(3)4)11-20(18)14(5)19(17)10-15/h23-28,34-36,41,43,55-56H,4,6,8-22,29-33,37-38H2,1-3,5,7H3;6-11H,1,3,5H2,2,4H3
• InChIKey: OACDCUHALOEWLH-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.58
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate (CID 165040317) is 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC.C=C(C)C(=O)Oc1ccc2c(c1)C(=C)c1cc(OC(=O)C(=C)C)ccc1-2.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate?

The InChIKey is OACDCUHALOEWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O7.C22H18O4/c1-8-11-13-16-41-19-21-43(22-20-41)44-23-25-45(26-24-44)46-27-28-50(42(10-3)34-46)49-35-47(17-14-31-60-52(57)39(4)5)51(48(36-49)18-15-32-61-53(58)40(6)7)59-33-30-54(37-55,38-56)29-12-9-2;1-12(2)21(23)25-15-6-8-17-18-9-7-16(26-22(24)13(3)4)11-20(18)14(5)19(17)10-15/h23-28,34-36,41,43,55-56H,4,6,8-22,29-33,37-38H2,1-3,5,7H3;6-11H,1,3,5H2,2,4H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate?

3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate has a molecular weight of 1183.58 g/mol, XLogP of 17.16, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;[9-methylidene-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 165040317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).