3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid

C26H40O4 — CID 54298595

IUPAC3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1CC(CC)C2C3CC(C(C(=O)O)C3C(=O)OC3CC4CCC3(C)C4(C)C)C12
InChIInChI=1S/C26H40O4/c1-6-13-10-14(7-2)20-17-12-16(19(13)20)21(23(27)28)22(17)24(29)30-18-11-15-8-9-26(18,5)25(15,3)4/h13-22H,6-12H2,1-5H3,(H,27,28)
InChIKeySCOAMBKKOWRMOM-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.40
Rot. Bonds5

About 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid

3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 54298595) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID54298595
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1CC(CC)C2C3CC(C(C(=O)O)C3C(=O)OC3CC4CCC3(C)C4(C)C)C12
InChIInChI=1S/C26H40O4/c1-6-13-10-14(7-2)20-17-12-16(19(13)20)21(23(27)28)22(17)24(29)30-18-11-15-8-9-26(18,5)25(15,3)4/h13-22H,6-12H2,1-5H3,(H,27,28)
InChIKeySCOAMBKKOWRMOM-UHFFFAOYSA-N
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 54298595) is 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid is CCC1CC(CC)C2C3CC(C(C(=O)O)C3C(=O)OC3CC4CCC3(C)C4(C)C)C12.
What is the InChIKey of 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is SCOAMBKKOWRMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-6-13-10-14(7-2)20-17-12-16(19(13)20)21(23(27)28)22(17)24(29)30-18-11-15-8-9-26(18,5)25(15,3)4/h13-22H,6-12H2,1-5H3,(H,27,28).
What are the key properties of 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid?
3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 416.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-9-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 54298595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).