(1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C23H38O4 — CID 21351540

IUPAC(1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(C)C(=O)OC3(CC)CCCCC3)C12
InChIInChI=1S/C23H38O4/c1-5-16-19-18-13-15(21(26-18)20(19)17(6-2)25-16)14(4)22(24)27-23(7-3)11-9-8-10-12-23/h14-21H,5-13H2,1-4H3
InChIKeyLWHFBKYVFJFDSX-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.89
Rot. Bonds6

About (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

(1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 21351540) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID21351540
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(C)C(=O)OC3(CC)CCCCC3)C12
InChIInChI=1S/C23H38O4/c1-5-16-19-18-13-15(21(26-18)20(19)17(6-2)25-16)14(4)22(24)27-23(7-3)11-9-8-10-12-23/h14-21H,5-13H2,1-4H3
InChIKeyLWHFBKYVFJFDSX-UHFFFAOYSA-N
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 21351540) is (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3OC(CC3C(C)C(=O)OC3(CC)CCCCC3)C12.
What is the InChIKey of (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is LWHFBKYVFJFDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-16-19-18-13-15(21(26-18)20(19)17(6-2)25-16)14(4)22(24)27-23(7-3)11-9-8-10-12-23/h14-21H,5-13H2,1-4H3.
What are the key properties of (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
(1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 378.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 21351540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).