decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C25H42O2 — CID 91445554

IUPACdecyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-12-27-25(26)22-14-18-13-21(22)24-20-15-19(23(18)24)16(2)17(20)3/h16-24H,4-15H2,1-3H3
InChIKeyOANBTJWUWQZCEU-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.48
Rot. Bonds10

About decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 91445554) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namedecyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID91445554
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Namedecyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-12-27-25(26)22-14-18-13-21(22)24-20-15-19(23(18)24)16(2)17(20)3/h16-24H,4-15H2,1-3H3
InChIKeyOANBTJWUWQZCEU-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 91445554) is decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCCCCCCCCCOC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is OANBTJWUWQZCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-12-27-25(26)22-14-18-13-21(22)24-20-15-19(23(18)24)16(2)17(20)3/h16-24H,4-15H2,1-3H3.
What are the key properties of decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 374.61 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 91445554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).