3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid

C29H46O10 — CID 22957652

IUPAC3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid
SMILESCCC(C)(CC(C)(CC(C)(C(=O)OC)C(C(=O)O)C(C)C(=O)O)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C29H46O10/c1-10-26(5,23(36)39-18-13-17-11-12-29(18,8)25(17,3)4)14-27(6,22(34)35)15-28(7,24(37)38-9)19(21(32)33)16(2)20(30)31/h16-19H,10-15H2,1-9H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyGRBLWGIKWKDUOP-UHFFFAOYSA-N
MW554.68 g/mol
LogP4.63
Rot. Bonds13

About 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid

3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid (PubChem CID 22957652) has the molecular formula C29H46O10 and a molecular weight of 554.68 g/mol. Its IUPAC name is 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid
PubChem CID22957652
Molecular FormulaC29H46O10
Molecular Weight554.68 g/mol
Exact Mass554.31
IUPAC Name3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid
SMILESCCC(C)(CC(C)(CC(C)(C(=O)OC)C(C(=O)O)C(C)C(=O)O)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C29H46O10/c1-10-26(5,23(36)39-18-13-17-11-12-29(18,8)25(17,3)4)14-27(6,22(34)35)15-28(7,24(37)38-9)19(21(32)33)16(2)20(30)31/h16-19H,10-15H2,1-9H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyGRBLWGIKWKDUOP-UHFFFAOYSA-N
XLogP4.63
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid (CID 22957652) is 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid is CCC(C)(CC(C)(CC(C)(C(=O)OC)C(C(=O)O)C(C)C(=O)O)C(=O)O)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid?
The InChIKey is GRBLWGIKWKDUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O10/c1-10-26(5,23(36)39-18-13-17-11-12-29(18,8)25(17,3)4)14-27(6,22(34)35)15-28(7,24(37)38-9)19(21(32)33)16(2)20(30)31/h16-19H,10-15H2,1-9H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid?
3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid has a molecular weight of 554.68 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1,3,5,7-tetramethyl-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]nonane-1,2,5-tricarboxylic acid is sourced from PubChem (CID 22957652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).