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

C31H52O7 — CID 20679968

IUPAC6-methyl-4-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-9-(oxan-2-yloxy)-9-oxononanoic acid
SMILESCCC(C)(CC(CCC(=O)O)CC(C)CCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C31H52O7/c1-7-30(5,28(35)37-24-19-23-15-16-31(24,6)29(23,3)4)20-22(12-13-25(32)33)18-21(2)11-14-26(34)38-27-10-8-9-17-36-27/h21-24,27H,7-20H2,1-6H3,(H,32,33)
InChIKeyUIZCBOFWOGBKBP-UHFFFAOYSA-N
MW536.75 g/mol
LogP6.91
Rot. Bonds14

About 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

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 (PubChem CID 20679968) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-methyl-4-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-9-(oxan-2-yloxy)-9-oxononanoic acid
PubChem CID20679968
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name6-methyl-4-[2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]butyl]-9-(oxan-2-yloxy)-9-oxononanoic acid
SMILESCCC(C)(CC(CCC(=O)O)CC(C)CCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C31H52O7/c1-7-30(5,28(35)37-24-19-23-15-16-31(24,6)29(23,3)4)20-22(12-13-25(32)33)18-21(2)11-14-26(34)38-27-10-8-9-17-36-27/h21-24,27H,7-20H2,1-6H3,(H,32,33)
InChIKeyUIZCBOFWOGBKBP-UHFFFAOYSA-N
XLogP6.91
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Camphersaurebornylester
CID 129642125
4,7,7-Trimethyl-5-(tetrahydropyran-2-yloxy)-bicyclo[2.2.1]heptan-2-one
CID 559248
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-2,4,6,8,8-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
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-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 21353487
4-(1-Ethoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
CID 22895711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(CCC(=O)O)CC(C)CCC(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is UIZCBOFWOGBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O7/c1-7-30(5,28(35)37-24-19-23-15-16-31(24,6)29(23,3)4)20-22(12-13-25(32)33)18-21(2)11-14-26(34)38-27-10-8-9-17-36-27/h21-24,27H,7-20H2,1-6H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 536.75 g/mol, XLogP of 6.91, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20679968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).