1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane

C11H23ClO — CID 66060403

IUPAC1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane
SMILESCC(C)CCOCCC(C)(C)CCl
InChIInChI=1S/C11H23ClO/c1-10(2)5-7-13-8-6-11(3,4)9-12/h10H,5-9H2,1-4H3
InChIKeyNSHJSYLLEXIBAX-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.70
Rot. Bonds7

About 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane

1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane (PubChem CID 66060403) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane.

Molecular Properties

Compound Name1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane
PubChem CID66060403
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane
SMILESCC(C)CCOCCC(C)(C)CCl
InChIInChI=1S/C11H23ClO/c1-10(2)5-7-13-8-6-11(3,4)9-12/h10H,5-9H2,1-4H3
InChIKeyNSHJSYLLEXIBAX-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane?
The IUPAC name of 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane (CID 66060403) is 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane.
What is the SMILES notation for 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane?
The canonical SMILES for 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane is CC(C)CCOCCC(C)(C)CCl.
What is the InChIKey of 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane?
The InChIKey is NSHJSYLLEXIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-10(2)5-7-13-8-6-11(3,4)9-12/h10H,5-9H2,1-4H3.
What are the key properties of 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane?
1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane has a molecular weight of 206.76 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane is sourced from PubChem (CID 66060403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).