1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane

C18H36Cl2O — CID 163418082

IUPAC1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane
SMILESCCCCC(CC)CC(Cl)OC(Cl)CC(CC)CCCC
InChIInChI=1S/C18H36Cl2O/c1-5-9-11-15(7-3)13-17(19)21-18(20)14-16(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyAGDAGFFWUIVGJX-UHFFFAOYSA-N
MW339.39 g/mol
LogP7.35
Rot. Bonds14

About 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane

1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane (PubChem CID 163418082) has the molecular formula C18H36Cl2O and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane.

Molecular Properties

Compound Name1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane
PubChem CID163418082
Molecular FormulaC18H36Cl2O
Molecular Weight339.39 g/mol
Exact Mass338.21
IUPAC Name1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane
SMILESCCCCC(CC)CC(Cl)OC(Cl)CC(CC)CCCC
InChIInChI=1S/C18H36Cl2O/c1-5-9-11-15(7-3)13-17(19)21-18(20)14-16(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyAGDAGFFWUIVGJX-UHFFFAOYSA-N
XLogP7.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-6-ethyldecane
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(2R,4S)-4-ethyloctan-2-ol
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1-bromo-2-(bromomethyl)-4-ethyloctane
CID 79453093
6-ethyl-4-methyldecane
CID 22224210
2-chloro-4-ethyloctanamide
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1,3-dichloro-1-(1,3-dichlorohexoxy)hexane
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tributyl(2-ethylhexyl)phosphanium
CID 20519085

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane?
The IUPAC name of 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane (CID 163418082) is 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane.
What is the SMILES notation for 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane?
The canonical SMILES for 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane is CCCCC(CC)CC(Cl)OC(Cl)CC(CC)CCCC.
What is the InChIKey of 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane?
The InChIKey is AGDAGFFWUIVGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36Cl2O/c1-5-9-11-15(7-3)13-17(19)21-18(20)14-16(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3.
What are the key properties of 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane?
1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane has a molecular weight of 339.39 g/mol, XLogP of 7.35, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(1-chloro-3-ethylheptoxy)-3-ethylheptane is sourced from PubChem (CID 163418082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).