4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid

C48H60O10 — CID 72618246

IUPAC4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCC(=O)O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCC(=O)O)CC1(C)C
InChIInChI=1S/C48H60O10/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)
InChIKeyMUSBCQQQJBPMIT-UHFFFAOYSA-N
MW797.00 g/mol
LogP9.74
Rot. Bonds18

About 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid

4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid (PubChem CID 72618246) has the molecular formula C48H60O10 and a molecular weight of 797.00 g/mol. Its IUPAC name is 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid
PubChem CID72618246
Molecular FormulaC48H60O10
Molecular Weight797.00 g/mol
Exact Mass796.42
IUPAC Name4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCC(=O)O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCC(=O)O)CC1(C)C
InChIInChI=1S/C48H60O10/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)
InChIKeyMUSBCQQQJBPMIT-UHFFFAOYSA-N
XLogP9.74
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
The IUPAC name of 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid (CID 72618246) is 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid.
What is the SMILES notation for 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
The canonical SMILES for 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCC(=O)O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC(=O)CCC(=O)O)CC1(C)C.
What is the InChIKey of 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
The InChIKey is MUSBCQQQJBPMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60O10/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).
What are the key properties of 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid?
4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid has a molecular weight of 797.00 g/mol, XLogP of 9.74, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[18-[4-(3-carboxypropanoyloxy)-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-oxobutanoic acid is sourced from PubChem (CID 72618246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).