(1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate

C22H38O2 — CID 21339990

IUPAC(1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
SMILESCCC1(OC(=O)CCCCC2CC3CC2C(C)(C)C3C)CCCC1
InChIInChI=1S/C22H38O2/c1-5-22(12-8-9-13-22)24-20(23)11-7-6-10-17-14-18-15-19(17)21(3,4)16(18)2/h16-19H,5-15H2,1-4H3
InChIKeyJYHOGRZRZLHYFP-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.13
Rot. Bonds7

About (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate

(1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate (PubChem CID 21339990) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
PubChem CID21339990
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
SMILESCCC1(OC(=O)CCCCC2CC3CC2C(C)(C)C3C)CCCC1
InChIInChI=1S/C22H38O2/c1-5-22(12-8-9-13-22)24-20(23)11-7-6-10-17-14-18-15-19(17)21(3,4)16(18)2/h16-19H,5-15H2,1-4H3
InChIKeyJYHOGRZRZLHYFP-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclopentyl) pentanoate
CID 123172403
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
(1-pentylcyclohexyl) butanoate
CID 101311537
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
(1-octylcyclopropyl) octanoate
CID 21488075
(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate
CID 148971386
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
The IUPAC name of (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate (CID 21339990) is (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
The canonical SMILES for (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate is CCC1(OC(=O)CCCCC2CC3CC2C(C)(C)C3C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
The InChIKey is JYHOGRZRZLHYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-22(12-8-9-13-22)24-20(23)11-7-6-10-17-14-18-15-19(17)21(3,4)16(18)2/h16-19H,5-15H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate?
(1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate has a molecular weight of 334.54 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 5-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate is sourced from PubChem (CID 21339990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).