(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C21H38O2 — CID 118580056

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC2CCC1C2
InChIInChI=1S/C21H38O2/c1-9-21(13-15-10-11-16(21)12-15)23-17(22)20(8,19(5,6)7)14-18(2,3)4/h15-16H,9-14H2,1-8H3
InChIKeyAPJXTTVWLLRHTL-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.99
Rot. Bonds4

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 118580056) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID118580056
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC2CCC1C2
InChIInChI=1S/C21H38O2/c1-9-21(13-15-10-11-16(21)12-15)23-17(22)20(8,19(5,6)7)14-18(2,3)4/h15-16H,9-14H2,1-8H3
InChIKeyAPJXTTVWLLRHTL-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
[(1R,2R,4S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 91342821
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681901
[2-(3-methylcyclohexyl)-2-adamantyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129190174
(2-ethyl-2-bicyclo[2.2.1]heptanyl) oxolane-2-carboxylate
CID 22085830
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
[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
[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 71181373
1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
CID 21351450
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 130219700
[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91041511

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 118580056) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate is CCC1(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is APJXTTVWLLRHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-9-21(13-15-10-11-16(21)12-15)23-17(22)20(8,19(5,6)7)14-18(2,3)4/h15-16H,9-14H2,1-8H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 322.53 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 118580056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).