2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid

C29H48O8 — CID 20686627

IUPAC2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
SMILESCCCCOC(=O)C(CCCC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(C(=O)O)C(CC)OC(C)=O
InChIInChI=1S/C29H48O8/c1-8-10-16-35-27(34)21(24(25(31)32)22(9-2)36-19(4)30)13-11-12-18(3)26(33)37-23-17-20-14-15-29(23,7)28(20,5)6/h18,20-24H,8-17H2,1-7H3,(H,31,32)
InChIKeyVLKAYBPPCBJSKW-UHFFFAOYSA-N
MW524.70 g/mol
LogP5.55
Rot. Bonds15

About 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid

2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid (PubChem CID 20686627) has the molecular formula C29H48O8 and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid.

Molecular Properties

Compound Name2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
PubChem CID20686627
Molecular FormulaC29H48O8
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
SMILESCCCCOC(=O)C(CCCC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(C(=O)O)C(CC)OC(C)=O
InChIInChI=1S/C29H48O8/c1-8-10-16-35-27(34)21(24(25(31)32)22(9-2)36-19(4)30)13-11-12-18(3)26(33)37-23-17-20-14-15-29(23,7)28(20,5)6/h18,20-24H,8-17H2,1-7H3,(H,31,32)
InChIKeyVLKAYBPPCBJSKW-UHFFFAOYSA-N
XLogP5.55
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
The IUPAC name of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid (CID 20686627) is 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid.
What is the SMILES notation for 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
The canonical SMILES for 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid is CCCCOC(=O)C(CCCC(C)C(=O)OC1CC2CCC1(C)C2(C)C)C(C(=O)O)C(CC)OC(C)=O.
What is the InChIKey of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
The InChIKey is VLKAYBPPCBJSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O8/c1-8-10-16-35-27(34)21(24(25(31)32)22(9-2)36-19(4)30)13-11-12-18(3)26(33)37-23-17-20-14-15-29(23,7)28(20,5)6/h18,20-24H,8-17H2,1-7H3,(H,31,32).
What are the key properties of 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid has a molecular weight of 524.70 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyloxypropyl)-3-butoxycarbonyl-7-methyl-8-oxo-8-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid is sourced from PubChem (CID 20686627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).