1-[(6-chloro-4-methylheptoxy)methoxy]nonane

C18H37ClO2 — CID 172535231

IUPAC1-[(6-chloro-4-methylheptoxy)methoxy]nonane
SMILESCCCCCCCCCOCOCCCC(C)CC(C)Cl
InChIInChI=1S/C18H37ClO2/c1-4-5-6-7-8-9-10-13-20-16-21-14-11-12-17(2)15-18(3)19/h17-18H,4-16H2,1-3H3
InChIKeyQOUACUZJHYAPQD-UHFFFAOYSA-N
MW320.95 g/mol
LogP6.16
Rot. Bonds16

About 1-[(6-chloro-4-methylheptoxy)methoxy]nonane

1-[(6-chloro-4-methylheptoxy)methoxy]nonane (PubChem CID 172535231) has the molecular formula C18H37ClO2 and a molecular weight of 320.95 g/mol. Its IUPAC name is 1-[(6-chloro-4-methylheptoxy)methoxy]nonane.

Molecular Properties

Compound Name1-[(6-chloro-4-methylheptoxy)methoxy]nonane
PubChem CID172535231
Molecular FormulaC18H37ClO2
Molecular Weight320.95 g/mol
Exact Mass320.25
IUPAC Name1-[(6-chloro-4-methylheptoxy)methoxy]nonane
SMILESCCCCCCCCCOCOCCCC(C)CC(C)Cl
InChIInChI=1S/C18H37ClO2/c1-4-5-6-7-8-9-10-13-20-16-21-14-11-12-17(2)15-18(3)19/h17-18H,4-16H2,1-3H3
InChIKeyQOUACUZJHYAPQD-UHFFFAOYSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.95
LogP ≤ 56.16
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)-6-chloro-4-methylheptane
CID 172535194
1-(butoxymethoxy)-8-chloro-4,6-dimethylnonane
CID 172545343
8-chloro-4,6-dimethyl-1-(propoxymethoxy)nonane
CID 172545057
1-(4-methylheptoxymethoxy)octane
CID 172535111
2-chloro-4-methyldecane
CID 64720351
2-chloro-4-methylhexadecane
CID 64720574
4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecan-2-ol
CID 172545315
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-dimethyl-9-(pentoxymethoxy)nonan-2-ol
CID 172545297
magnesium;1-(heptoxymethoxy)-4-methylheptane;iodide
CID 172535246

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4-methylheptoxy)methoxy]nonane?
The IUPAC name of 1-[(6-chloro-4-methylheptoxy)methoxy]nonane (CID 172535231) is 1-[(6-chloro-4-methylheptoxy)methoxy]nonane.
What is the SMILES notation for 1-[(6-chloro-4-methylheptoxy)methoxy]nonane?
The canonical SMILES for 1-[(6-chloro-4-methylheptoxy)methoxy]nonane is CCCCCCCCCOCOCCCC(C)CC(C)Cl.
What is the InChIKey of 1-[(6-chloro-4-methylheptoxy)methoxy]nonane?
The InChIKey is QOUACUZJHYAPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37ClO2/c1-4-5-6-7-8-9-10-13-20-16-21-14-11-12-17(2)15-18(3)19/h17-18H,4-16H2,1-3H3.
What are the key properties of 1-[(6-chloro-4-methylheptoxy)methoxy]nonane?
1-[(6-chloro-4-methylheptoxy)methoxy]nonane has a molecular weight of 320.95 g/mol, XLogP of 6.16, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4-methylheptoxy)methoxy]nonane is sourced from PubChem (CID 172535231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).