9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C26H38O4 — CID 23550737

IUPAC9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C(C(=O)OC4CC5CCC4(C)C5(C)C)C3C(=O)O)C21
InChIInChI=1S/C26H38O4/c1-11-12(2)15-9-14(11)19-16-10-17(20(15)19)22(21(16)23(27)28)24(29)30-18-8-13-6-7-26(18,5)25(13,3)4/h11-22H,6-10H2,1-5H3,(H,27,28)
InChIKeyHRKCHCKHPLPOMV-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.87
Rot. Bonds3

About 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 23550737) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID23550737
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C(C(=O)OC4CC5CCC4(C)C5(C)C)C3C(=O)O)C21
InChIInChI=1S/C26H38O4/c1-11-12(2)15-9-14(11)19-16-10-17(20(15)19)22(21(16)23(27)28)24(29)30-18-8-13-6-7-26(18,5)25(13,3)4/h11-22H,6-10H2,1-5H3,(H,27,28)
InChIKeyHRKCHCKHPLPOMV-UHFFFAOYSA-N
XLogP4.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 23550737) is 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is CC1C(C)C2CC1C1C3CC(C(C(=O)OC4CC5CCC4(C)C5(C)C)C3C(=O)O)C21.
What is the InChIKey of 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is HRKCHCKHPLPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-11-12(2)15-9-14(11)19-16-10-17(20(15)19)22(21(16)23(27)28)24(29)30-18-8-13-6-7-26(18,5)25(13,3)4/h11-22H,6-10H2,1-5H3,(H,27,28).
What are the key properties of 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 414.59 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 23550737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).