(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate

C19H30O2 — CID 153487973

IUPAC(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CC(C3)C21
InChIInChI=1S/C19H30O2/c1-5-18(3,4)17(20)21-19(6-2)10-13-9-14(19)16-12-7-11(8-12)15(13)16/h11-16H,5-10H2,1-4H3
InChIKeyKPYKCIVABMUWDS-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.43
Rot. Bonds4

About (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate

(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate (PubChem CID 153487973) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
PubChem CID153487973
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CC(C3)C21
InChIInChI=1S/C19H30O2/c1-5-18(3,4)17(20)21-19(6-2)10-13-9-14(19)16-12-7-11(8-12)15(13)16/h11-16H,5-10H2,1-4H3
InChIKeyKPYKCIVABMUWDS-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,2-dimethylbutanoate
CID 158300857
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 91079491
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 157300808
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634
(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate
CID 22898195
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 118546509
(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
CID 135271641
[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91347943
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate?
The IUPAC name of (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate (CID 153487973) is (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CC(C3)C21.
What is the InChIKey of (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate?
The InChIKey is KPYKCIVABMUWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-5-18(3,4)17(20)21-19(6-2)10-13-9-14(19)16-12-7-11(8-12)15(13)16/h11-16H,5-10H2,1-4H3.
What are the key properties of (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate?
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate has a molecular weight of 290.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 153487973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).