3-(1-chloroethyl)-1-methoxy-4-methylpentane

C9H19ClO — CID 62914980

IUPAC3-(1-chloroethyl)-1-methoxy-4-methylpentane
SMILESCOCCC(C(C)C)C(C)Cl
InChIInChI=1S/C9H19ClO/c1-7(2)9(8(3)10)5-6-11-4/h7-9H,5-6H2,1-4H3
InChIKeyJCUUCDUTIFQELJ-UHFFFAOYSA-N
MW178.70 g/mol
LogP2.92
Rot. Bonds5

About 3-(1-chloroethyl)-1-methoxy-4-methylpentane

3-(1-chloroethyl)-1-methoxy-4-methylpentane (PubChem CID 62914980) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 3-(1-chloroethyl)-1-methoxy-4-methylpentane.

Molecular Properties

Compound Name3-(1-chloroethyl)-1-methoxy-4-methylpentane
PubChem CID62914980
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name3-(1-chloroethyl)-1-methoxy-4-methylpentane
SMILESCOCCC(C(C)C)C(C)Cl
InChIInChI=1S/C9H19ClO/c1-7(2)9(8(3)10)5-6-11-4/h7-9H,5-6H2,1-4H3
InChIKeyJCUUCDUTIFQELJ-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 52.92
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

3-(2-methoxyethyl)-4-methylpentan-2-ol
CID 62915702
N-(4-methoxybutan-2-yl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904402
ethane;1-methoxy-3-methylbutane
CID 144580604
carbonic acid;3-chloro-1-methoxybutane
CID 86749865
3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane
CID 62915706
4-methoxy-1-N-(3-methyl-2-propan-2-ylbutyl)butane-1,2-diamine
CID 102913664
(2R)-2-chloro-1-methoxypropane
CID 94475219
2-chloro-3-ethyl-N-(4-methoxybutan-2-yl)pentan-1-amine
CID 106286279
(3S)-3-chloro-1-methoxyheptane
CID 129365628
5-methoxy-N,N,2,3-tetramethylpentan-1-amine
CID 144662876
4-methoxybutane-2-sulfinyl chloride
CID 165452607
3-ethyl-5-methoxypentan-2-amine
CID 61000817

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-1-methoxy-4-methylpentane?
The IUPAC name of 3-(1-chloroethyl)-1-methoxy-4-methylpentane (CID 62914980) is 3-(1-chloroethyl)-1-methoxy-4-methylpentane.
What is the SMILES notation for 3-(1-chloroethyl)-1-methoxy-4-methylpentane?
The canonical SMILES for 3-(1-chloroethyl)-1-methoxy-4-methylpentane is COCCC(C(C)C)C(C)Cl.
What is the InChIKey of 3-(1-chloroethyl)-1-methoxy-4-methylpentane?
The InChIKey is JCUUCDUTIFQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-7(2)9(8(3)10)5-6-11-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-(1-chloroethyl)-1-methoxy-4-methylpentane?
3-(1-chloroethyl)-1-methoxy-4-methylpentane has a molecular weight of 178.70 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-1-methoxy-4-methylpentane is sourced from PubChem (CID 62914980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).