6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

C50H46O12 — CID 146642498

About 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid

6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 146642498) has the molecular formula C50H46O12 and a molecular weight of 838.91 g/mol. Its IUPAC name is 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 146642498
• Molecular Formula: C50H46O12
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.30
• IUPAC Name: 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
• SMILES: C=CC(=C)C(=O)OC(COC(=O)C=C)COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C50H46O12/c1-5-32(4)48(55)61-37(30-59-45(51)6-2)28-57-35-24-20-33(21-25-35)50(43-18-12-10-14-39(43)40-15-11-13-19-44(40)50)34-22-26-36(27-23-34)58-29-38(31-60-46(52)7-3)62-49(56)42-17-9-8-16-41(42)47(53)54/h5-15,18-27,37-38,41-42H,1-4,16-17,28-31H2,(H,53,54)
• InChIKey: YWRHYWJSPQIVQM-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 146642498) is 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is C=CC(=C)C(=O)OC(COC(=O)C=C)COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is YWRHYWJSPQIVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O12/c1-5-32(4)48(55)61-37(30-59-45(51)6-2)28-57-35-24-20-33(21-25-35)50(43-18-12-10-14-39(43)40-15-11-13-19-44(40)50)34-22-26-36(27-23-34)58-29-38(31-60-46(52)7-3)62-49(56)42-17-9-8-16-41(42)47(53)54/h5-15,18-27,37-38,41-42H,1-4,16-17,28-31H2,(H,53,54).

What are the key properties of 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid?

6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 838.91 g/mol, XLogP of 7.50, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 146642498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).