2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate

C17H26O2 — CID 20736138

IUPAC2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H26O2/c1-9(18)19-17(2,3)14-8-12-7-13(14)16-11-5-4-10(6-11)15(12)16/h10-16H,4-8H2,1-3H3
InChIKeyQOXIBIULQJQSQA-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.65
Rot. Bonds2

About 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate

2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate (PubChem CID 20736138) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate
PubChem CID20736138
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C17H26O2/c1-9(18)19-17(2,3)14-8-12-7-13(14)16-11-5-4-10(6-11)15(12)16/h10-16H,4-8H2,1-3H3
InChIKeyQOXIBIULQJQSQA-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl piperidine-1-carboxylate
CID 170530183
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
CID 91159013
[2-oxo-2-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yloxy]ethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172810927
4-(1,1,1,2,3,3-hexafluorobutan-2-yl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 89368912
3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)pentan-3-yl piperidine-1-carboxylate
CID 170530096
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
(1R,2S,3S,6S,7S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 130857696
2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 22898239
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
4-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 565737
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515

Frequently Asked Questions

What is the IUPAC name of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate?
The IUPAC name of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate (CID 20736138) is 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate.
What is the SMILES notation for 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate?
The canonical SMILES for 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate?
The InChIKey is QOXIBIULQJQSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-9(18)19-17(2,3)14-8-12-7-13(14)16-11-5-4-10(6-11)15(12)16/h10-16H,4-8H2,1-3H3.
What are the key properties of 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate?
2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate has a molecular weight of 262.39 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate is sourced from PubChem (CID 20736138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).