1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane

C17H33ClO2 — CID 19985377

IUPAC1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane
SMILESCCOCC(COCC)(CC(C)C)C1CCC(Cl)CC1
InChIInChI=1S/C17H33ClO2/c1-5-19-12-17(11-14(3)4,13-20-6-2)15-7-9-16(18)10-8-15/h14-16H,5-13H2,1-4H3
InChIKeyVETOEGANPLEWQH-UHFFFAOYSA-N
MW304.90 g/mol
LogP4.89
Rot. Bonds9

About 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane

1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane (PubChem CID 19985377) has the molecular formula C17H33ClO2 and a molecular weight of 304.90 g/mol. Its IUPAC name is 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane
PubChem CID19985377
Molecular FormulaC17H33ClO2
Molecular Weight304.90 g/mol
Exact Mass304.22
IUPAC Name1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane
SMILESCCOCC(COCC)(CC(C)C)C1CCC(Cl)CC1
InChIInChI=1S/C17H33ClO2/c1-5-19-12-17(11-14(3)4,13-20-6-2)15-7-9-16(18)10-8-15/h14-16H,5-13H2,1-4H3
InChIKeyVETOEGANPLEWQH-UHFFFAOYSA-N
XLogP4.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane?
The IUPAC name of 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane (CID 19985377) is 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane.
What is the SMILES notation for 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane?
The canonical SMILES for 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane is CCOCC(COCC)(CC(C)C)C1CCC(Cl)CC1.
What is the InChIKey of 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane?
The InChIKey is VETOEGANPLEWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO2/c1-5-19-12-17(11-14(3)4,13-20-6-2)15-7-9-16(18)10-8-15/h14-16H,5-13H2,1-4H3.
What are the key properties of 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane?
1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane has a molecular weight of 304.90 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane is sourced from PubChem (CID 19985377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).