1-(1-chloro-2-methylbutoxy)dodecane

C17H35ClO — CID 23124343

IUPAC1-(1-chloro-2-methylbutoxy)dodecane
SMILESCCCCCCCCCCCCOC(Cl)C(C)CC
InChIInChI=1S/C17H35ClO/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2/h16-17H,4-15H2,1-3H3
InChIKeyHFHOEJJALYDGRX-UHFFFAOYSA-N
MW290.92 g/mol
LogP6.53
Rot. Bonds14

About 1-(1-chloro-2-methylbutoxy)dodecane

1-(1-chloro-2-methylbutoxy)dodecane (PubChem CID 23124343) has the molecular formula C17H35ClO and a molecular weight of 290.92 g/mol. Its IUPAC name is 1-(1-chloro-2-methylbutoxy)dodecane.

Molecular Properties

Compound Name1-(1-chloro-2-methylbutoxy)dodecane
PubChem CID23124343
Molecular FormulaC17H35ClO
Molecular Weight290.92 g/mol
Exact Mass290.24
IUPAC Name1-(1-chloro-2-methylbutoxy)dodecane
SMILESCCCCCCCCCCCCOC(Cl)C(C)CC
InChIInChI=1S/C17H35ClO/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2/h16-17H,4-15H2,1-3H3
InChIKeyHFHOEJJALYDGRX-UHFFFAOYSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.92
LogP ≤ 56.53
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-(1-chloro-2-methylbutoxy)dodecane?
The IUPAC name of 1-(1-chloro-2-methylbutoxy)dodecane (CID 23124343) is 1-(1-chloro-2-methylbutoxy)dodecane.
What is the SMILES notation for 1-(1-chloro-2-methylbutoxy)dodecane?
The canonical SMILES for 1-(1-chloro-2-methylbutoxy)dodecane is CCCCCCCCCCCCOC(Cl)C(C)CC.
What is the InChIKey of 1-(1-chloro-2-methylbutoxy)dodecane?
The InChIKey is HFHOEJJALYDGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35ClO/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2/h16-17H,4-15H2,1-3H3.
What are the key properties of 1-(1-chloro-2-methylbutoxy)dodecane?
1-(1-chloro-2-methylbutoxy)dodecane has a molecular weight of 290.92 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methylbutoxy)dodecane is sourced from PubChem (CID 23124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).