2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate

C17H29ClO5 — CID 20614989

IUPAC2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate
SMILESCCC1COC(COC2CCC(CCOC(=O)CCl)CC2)OC1
InChIInChI=1S/C17H29ClO5/c1-2-13-10-22-17(23-11-13)12-21-15-5-3-14(4-6-15)7-8-20-16(19)9-18/h13-15,17H,2-12H2,1H3
InChIKeyURIWXAAPVYEEQR-UHFFFAOYSA-N
MW348.87 g/mol
LogP3.13
Rot. Bonds8

About 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate

2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate (PubChem CID 20614989) has the molecular formula C17H29ClO5 and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate
PubChem CID20614989
Molecular FormulaC17H29ClO5
Molecular Weight348.87 g/mol
Exact Mass348.17
IUPAC Name2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate
SMILESCCC1COC(COC2CCC(CCOC(=O)CCl)CC2)OC1
InChIInChI=1S/C17H29ClO5/c1-2-13-10-22-17(23-11-13)12-21-15-5-3-14(4-6-15)7-8-20-16(19)9-18/h13-15,17H,2-12H2,1H3
InChIKeyURIWXAAPVYEEQR-UHFFFAOYSA-N
XLogP3.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate?
The IUPAC name of 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate (CID 20614989) is 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate.
What is the SMILES notation for 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate?
The canonical SMILES for 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate is CCC1COC(COC2CCC(CCOC(=O)CCl)CC2)OC1.
What is the InChIKey of 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate?
The InChIKey is URIWXAAPVYEEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClO5/c1-2-13-10-22-17(23-11-13)12-21-15-5-3-14(4-6-15)7-8-20-16(19)9-18/h13-15,17H,2-12H2,1H3.
What are the key properties of 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate?
2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate has a molecular weight of 348.87 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethyl-1,3-dioxan-2-yl)methoxy]cyclohexyl]ethyl 2-chloroacetate is sourced from PubChem (CID 20614989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).