2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid

C34H58O7 — CID 20679937

IUPAC2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid
SMILESCCC(C)(CC(C)(CC(C)CC(C)(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H58O7/c1-12-30(7,25(35)36)21-31(8,27(38)40-24-15-13-14-18-39-24)20-23(2)19-28(3,4)26(37)41-34(11)22-32(9)16-17-33(34,10)29(32,5)6/h23-24H,12-22H2,1-11H3,(H,35,36)
InChIKeyWKVXASQABFRZIG-UHFFFAOYSA-N
MW578.83 g/mol
LogP7.93
Rot. Bonds12

About 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid

2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid (PubChem CID 20679937) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid
PubChem CID20679937
Molecular FormulaC34H58O7
Molecular Weight578.83 g/mol
Exact Mass578.42
IUPAC Name2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid
SMILESCCC(C)(CC(C)(CC(C)CC(C)(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H58O7/c1-12-30(7,25(35)36)21-31(8,27(38)40-24-15-13-14-18-39-24)20-23(2)19-28(3,4)26(37)41-34(11)22-32(9)16-17-33(34,10)29(32,5)6/h23-24H,12-22H2,1-11H3,(H,35,36)
InChIKeyWKVXASQABFRZIG-UHFFFAOYSA-N
XLogP7.93
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid with MolForge

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Related Compounds

[(1R,4S,7aR)-5-((3R,6R)-6-Acetoxy-3-methyl-2-oxo-tetrahydro-pyran-3-yl)-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 44291008
2-Ethyl-2,4,6,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
CID 18724138
2-[2,2-Dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid
CID 20679924
2-Ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid
CID 20679935
2-Ethyl-2,4,6,8-tetramethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid
CID 20679939
6-Chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 20679965
6-Methyl-4-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-9-(oxan-2-yloxy)-9-oxononanoic acid
CID 20679968
8-Methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid
CID 20679971
1-O-(oxan-2-yl) 5-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,4-trimethyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanedioate
CID 20680005
2,2,4,6-Tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 20693873
3-[3-[2,4-Dimethyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxycarbonyl]-1-oxo-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]hexan-2-yl]-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
CID 20736153
2,2,4,6-Tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 21353487

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid?
The IUPAC name of 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid (CID 20679937) is 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid.
What is the SMILES notation for 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid?
The canonical SMILES for 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid is CCC(C)(CC(C)(CC(C)CC(C)(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)OC1CCCCO1)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid?
The InChIKey is WKVXASQABFRZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O7/c1-12-30(7,25(35)36)21-31(8,27(38)40-24-15-13-14-18-39-24)20-23(2)19-28(3,4)26(37)41-34(11)22-32(9)16-17-33(34,10)29(32,5)6/h23-24H,12-22H2,1-11H3,(H,35,36).
What are the key properties of 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid?
2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid has a molecular weight of 578.83 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,6,8,8-pentamethyl-4-(oxan-2-yloxycarbonyl)-9-oxo-9-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]nonanoic acid is sourced from PubChem (CID 20679937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).