1-(butoxymethoxy)-6-chloro-4-methylheptane

C13H27ClO2 — CID 172535194

IUPAC1-(butoxymethoxy)-6-chloro-4-methylheptane
SMILESCCCCOCOCCCC(C)CC(C)Cl
InChIInChI=1S/C13H27ClO2/c1-4-5-8-15-11-16-9-6-7-12(2)10-13(3)14/h12-13H,4-11H2,1-3H3
InChIKeyKTMWLXCPHWGGCK-UHFFFAOYSA-N
MW250.81 g/mol
LogP4.21
Rot. Bonds11

About 1-(butoxymethoxy)-6-chloro-4-methylheptane

1-(butoxymethoxy)-6-chloro-4-methylheptane (PubChem CID 172535194) has the molecular formula C13H27ClO2 and a molecular weight of 250.81 g/mol. Its IUPAC name is 1-(butoxymethoxy)-6-chloro-4-methylheptane.

Molecular Properties

Compound Name1-(butoxymethoxy)-6-chloro-4-methylheptane
PubChem CID172535194
Molecular FormulaC13H27ClO2
Molecular Weight250.81 g/mol
Exact Mass250.17
IUPAC Name1-(butoxymethoxy)-6-chloro-4-methylheptane
SMILESCCCCOCOCCCC(C)CC(C)Cl
InChIInChI=1S/C13H27ClO2/c1-4-5-8-15-11-16-9-6-7-12(2)10-13(3)14/h12-13H,4-11H2,1-3H3
InChIKeyKTMWLXCPHWGGCK-UHFFFAOYSA-N
XLogP4.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(butoxymethoxy)-8-chloro-4,6-dimethylnonane
CID 172545343
1-[(6-chloro-4-methylheptoxy)methoxy]nonane
CID 172535231
8-chloro-4,6-dimethyl-1-(propoxymethoxy)nonane
CID 172545057
2-chloro-4-methyldecane
CID 64720351
2-chloro-4-methylhexadecane
CID 64720574
4,6-dimethyl-9-(pentoxymethoxy)nonan-2-ol
CID 172545297
1-(4-methylheptoxymethoxy)octane
CID 172535111
1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane
CID 172545369
1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane
CID 172545087
4,6-dimethyl-9-(nonoxymethoxy)nonan-2-ol
CID 172545168
4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecan-2-ol
CID 172545315
magnesium;4-methyl-1-(pentoxymethoxy)heptane;iodide
CID 172535093

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethoxy)-6-chloro-4-methylheptane?
The IUPAC name of 1-(butoxymethoxy)-6-chloro-4-methylheptane (CID 172535194) is 1-(butoxymethoxy)-6-chloro-4-methylheptane.
What is the SMILES notation for 1-(butoxymethoxy)-6-chloro-4-methylheptane?
The canonical SMILES for 1-(butoxymethoxy)-6-chloro-4-methylheptane is CCCCOCOCCCC(C)CC(C)Cl.
What is the InChIKey of 1-(butoxymethoxy)-6-chloro-4-methylheptane?
The InChIKey is KTMWLXCPHWGGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO2/c1-4-5-8-15-11-16-9-6-7-12(2)10-13(3)14/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(butoxymethoxy)-6-chloro-4-methylheptane?
1-(butoxymethoxy)-6-chloro-4-methylheptane has a molecular weight of 250.81 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethoxy)-6-chloro-4-methylheptane is sourced from PubChem (CID 172535194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).