1-(3-chloro-2-methylpropoxy)octane

C12H25ClO — CID 22002962

IUPAC1-(3-chloro-2-methylpropoxy)octane
SMILESCCCCCCCCOCC(C)CCl
InChIInChI=1S/C12H25ClO/c1-3-4-5-6-7-8-9-14-11-12(2)10-13/h12H,3-11H2,1-2H3
InChIKeyHNPWDSQFYNSDEV-UHFFFAOYSA-N
MW220.78 g/mol
LogP4.24
Rot. Bonds10

About 1-(3-chloro-2-methylpropoxy)octane

1-(3-chloro-2-methylpropoxy)octane (PubChem CID 22002962) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropoxy)octane.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropoxy)octane
PubChem CID22002962
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name1-(3-chloro-2-methylpropoxy)octane
SMILESCCCCCCCCOCC(C)CCl
InChIInChI=1S/C12H25ClO/c1-3-4-5-6-7-8-9-14-11-12(2)10-13/h12H,3-11H2,1-2H3
InChIKeyHNPWDSQFYNSDEV-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 54.24
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

1-(2,3-dichloropropoxy)hexane
CID 14269129
2-methyl-3-undecoxypropan-1-ol
CID 138675065
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
ethoxyethane;1-(2-methylbutoxy)tetracosane
CID 166757399
2-methyl-3-pentoxypropan-1-ol
CID 56616960
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(3S)-4-hexoxy-3-methylbutanal
CID 59869392
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
(3R)-4-hexoxy-1-N,1-N',3-trimethylbutane-1,1-diamine
CID 118465726
1-(2-hexoxypropoxy)hexane
CID 71353992

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropoxy)octane?
The IUPAC name of 1-(3-chloro-2-methylpropoxy)octane (CID 22002962) is 1-(3-chloro-2-methylpropoxy)octane.
What is the SMILES notation for 1-(3-chloro-2-methylpropoxy)octane?
The canonical SMILES for 1-(3-chloro-2-methylpropoxy)octane is CCCCCCCCOCC(C)CCl.
What is the InChIKey of 1-(3-chloro-2-methylpropoxy)octane?
The InChIKey is HNPWDSQFYNSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO/c1-3-4-5-6-7-8-9-14-11-12(2)10-13/h12H,3-11H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylpropoxy)octane?
1-(3-chloro-2-methylpropoxy)octane has a molecular weight of 220.78 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropoxy)octane is sourced from PubChem (CID 22002962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).