(1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C21H34O4 — CID 21351536

IUPAC(1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3CCC(=O)OC3(C)CCCC3)C12
InChIInChI=1S/C21H34O4/c1-4-14-18-16-12-13(20(24-16)19(18)15(5-2)23-14)8-9-17(22)25-21(3)10-6-7-11-21/h13-16,18-20H,4-12H2,1-3H3
InChIKeyRJGMRRQAPZOKRW-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.25
Rot. Bonds6

About (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

(1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 21351536) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID21351536
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3CCC(=O)OC3(C)CCCC3)C12
InChIInChI=1S/C21H34O4/c1-4-14-18-16-12-13(20(24-16)19(18)15(5-2)23-14)8-9-17(22)25-21(3)10-6-7-11-21/h13-16,18-20H,4-12H2,1-3H3
InChIKeyRJGMRRQAPZOKRW-UHFFFAOYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S*,2R*,3S*,4R*,5R*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
CID 139085000
9,11-Diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
CID 20743828
(1-Ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771727
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771730
5,5',5',6-Tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 20789692
5,6-Dimethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 20789698
3,5-Diethylspiro[4,10-dioxatricyclo[5.2.1.02,6]decane-8,3'-oxolane]-2'-one
CID 21351519
3,5-Diethylspiro[4,10-dioxatricyclo[5.2.1.02,6]decane-8,4'-oxolane]-2'-one
CID 21351520
(1-Cyclopentylcyclopentyl) 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
CID 21351525
Methyl 4-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoate
CID 21351526
4-(3,5-Diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxy-3-methylbutanoic acid
CID 21351527
(1-Propan-2-ylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 21351529

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 21351536) is (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3OC(CC3CCC(=O)OC3(C)CCCC3)C12.
What is the InChIKey of (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is RJGMRRQAPZOKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-14-18-16-12-13(20(24-16)19(18)15(5-2)23-14)8-9-17(22)25-21(3)10-6-7-11-21/h13-16,18-20H,4-12H2,1-3H3.
What are the key properties of (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
(1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 350.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 21351536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).