disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate

C48H58Na2O10 — CID 10418082

About disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate

disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate (PubChem CID 10418082) has the molecular formula C48H58Na2O10 and a molecular weight of 840.96 g/mol. Its IUPAC name is disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate.

Molecular Properties

• Compound Name: disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate
• PubChem CID: 10418082
• Molecular Formula: C48H58Na2O10
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.38
• IUPAC Name: disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCC(=O)[O-])CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)[O-])C1=O.[Na+].[Na+]
• InChI: InChI=1S/C48H60O10.2Na/c1-31(17-13-19-33(3)21-23-37-35(5)45(55)39(29-47(37,7)8)57-43(53)27-25-41(49)50)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)46(56)40(30-48(38,9)10)58-44(54)28-26-42(51)52;;/h11-24,39-40H,25-30H2,1-10H3,(H,49,50)(H,51,52);;/q;2*+1/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+
• InChIKey: BAJWVUBWYHDMJQ-YSCVUVIESA-L
• XLogP: 1.08
• TPSA: 167.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate?

The IUPAC name of disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate (CID 10418082) is disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate.

What is the SMILES notation for disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate?

The canonical SMILES for disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCC(=O)[O-])CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)[O-])C1=O.[Na+].[Na+].

What is the InChIKey of disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate?

The InChIKey is BAJWVUBWYHDMJQ-YSCVUVIESA-L. The full InChI is InChI=1S/C48H60O10.2Na/c1-31(17-13-19-33(3)21-23-37-35(5)45(55)39(29-47(37,7)8)57-43(53)27-25-41(49)50)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)46(56)40(30-48(38,9)10)58-44(54)28-26-42(51)52;;/h11-24,39-40H,25-30H2,1-10H3,(H,49,50)(H,51,52);;/q;2*+1/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+;;.

What are the key properties of disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate?

disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate has a molecular weight of 840.96 g/mol, XLogP of 1.08, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxylatopropanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-oxobutanoate is sourced from PubChem (CID 10418082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).