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

C35H60O7 — CID 20679971

IUPAC8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid
SMILESCCC(C)(CC(CCCCC(=O)O)CC(C)CCCCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C35H60O7/c1-7-34(5,32(39)41-28-23-27-19-20-35(28,6)33(27,3)4)24-26(15-9-10-16-29(36)37)22-25(2)14-8-11-17-30(38)42-31-18-12-13-21-40-31/h25-28,31H,7-24H2,1-6H3,(H,36,37)
InChIKeyGKGWDFADKTWEEQ-UHFFFAOYSA-N
MW592.86 g/mol
LogP8.47
Rot. Bonds18

About 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

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 (PubChem CID 20679971) has the molecular formula C35H60O7 and a molecular weight of 592.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid
PubChem CID20679971
Molecular FormulaC35H60O7
Molecular Weight592.86 g/mol
Exact Mass592.43
IUPAC Name8-methyl-6-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-13-(oxan-2-yloxy)-13-oxotridecanoic acid
SMILESCCC(C)(CC(CCCCC(=O)O)CC(C)CCCCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C35H60O7/c1-7-34(5,32(39)41-28-23-27-19-20-35(28,6)33(27,3)4)24-26(15-9-10-16-29(36)37)22-25(2)14-8-11-17-30(38)42-31-18-12-13-21-40-31/h25-28,31H,7-24H2,1-6H3,(H,36,37)
InChIKeyGKGWDFADKTWEEQ-UHFFFAOYSA-N
XLogP8.47
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Camphersaurebornylester
CID 129642125
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-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10,10-pentamethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
CID 20679927
2-Ethyl-11-[2-(2-hydroxy-4-methylcyclohexyl)propan-2-yloxy]-2,6,8,10-tetramethyl-6-(oxan-2-yloxycarbonyl)-11-oxoundecanoic acid
CID 20679928
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
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
2,2,4,6-Tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
CID 20679963
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
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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(CCCCC(=O)O)CC(C)CCCCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is GKGWDFADKTWEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O7/c1-7-34(5,32(39)41-28-23-27-19-20-35(28,6)33(27,3)4)24-26(15-9-10-16-29(36)37)22-25(2)14-8-11-17-30(38)42-31-18-12-13-21-40-31/h25-28,31H,7-24H2,1-6H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 592.86 g/mol, XLogP of 8.47, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).