1-chloro-6-methyl-6-(3-methylbutoxy)heptane

C13H27ClO — CID 170630353

IUPAC1-chloro-6-methyl-6-(3-methylbutoxy)heptane
SMILESCC(C)CCOC(C)(C)CCCCCCl
InChIInChI=1S/C13H27ClO/c1-12(2)8-11-15-13(3,4)9-6-5-7-10-14/h12H,5-11H2,1-4H3
InChIKeyMFQFFPMNXHFPNX-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.63
Rot. Bonds9

About 1-chloro-6-methyl-6-(3-methylbutoxy)heptane

1-chloro-6-methyl-6-(3-methylbutoxy)heptane (PubChem CID 170630353) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 1-chloro-6-methyl-6-(3-methylbutoxy)heptane.

Molecular Properties

Compound Name1-chloro-6-methyl-6-(3-methylbutoxy)heptane
PubChem CID170630353
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name1-chloro-6-methyl-6-(3-methylbutoxy)heptane
SMILESCC(C)CCOC(C)(C)CCCCCCl
InChIInChI=1S/C13H27ClO/c1-12(2)8-11-15-13(3,4)9-6-5-7-10-14/h12H,5-11H2,1-4H3
InChIKeyMFQFFPMNXHFPNX-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-1-chloro-7-methyloctane
CID 166130931
2,2,5-trimethyl-5-(3-methylbutoxy)hexane
CID 123343377
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
1-(2,13-dimethyltetradecan-2-yloxy)-2-methylpropan-2-ol
CID 146553974
4-methyl-4-(3-methylbutoxy)pentanoic acid
CID 89044410
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
N-(heptatriacontan-19-yloxymethyl)-4-methyl-4-(3-methylbutoxy)pentan-1-amine
CID 123724415
5-chloro-N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 107319913
2-dodecoxy-2-methyltetradecane
CID 158074564
7-[6-(8-hydroxy-2,6-dimethyloctan-2-yl)oxyhexoxy]-3,7-dimethyloctan-1-ol;7-(6-hydroxyhexoxy)-3,7-dimethyloctan-1-ol;7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
CID 159888047

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methyl-6-(3-methylbutoxy)heptane?
The IUPAC name of 1-chloro-6-methyl-6-(3-methylbutoxy)heptane (CID 170630353) is 1-chloro-6-methyl-6-(3-methylbutoxy)heptane.
What is the SMILES notation for 1-chloro-6-methyl-6-(3-methylbutoxy)heptane?
The canonical SMILES for 1-chloro-6-methyl-6-(3-methylbutoxy)heptane is CC(C)CCOC(C)(C)CCCCCCl.
What is the InChIKey of 1-chloro-6-methyl-6-(3-methylbutoxy)heptane?
The InChIKey is MFQFFPMNXHFPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-12(2)8-11-15-13(3,4)9-6-5-7-10-14/h12H,5-11H2,1-4H3.
What are the key properties of 1-chloro-6-methyl-6-(3-methylbutoxy)heptane?
1-chloro-6-methyl-6-(3-methylbutoxy)heptane has a molecular weight of 234.81 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methyl-6-(3-methylbutoxy)heptane is sourced from PubChem (CID 170630353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).