1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane

C12H25ClO — CID 123229301

IUPAC1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane
SMILESCCC(C)(C)C(CCl)COC(C)(C)C
InChIInChI=1S/C12H25ClO/c1-7-12(5,6)10(8-13)9-14-11(2,3)4/h10H,7-9H2,1-6H3
InChIKeyUOAUZXIMQVCDPC-UHFFFAOYSA-N
MW220.78 g/mol
LogP4.09
Rot. Bonds5

About 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane

1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane (PubChem CID 123229301) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane.

Molecular Properties

Compound Name1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane
PubChem CID123229301
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane
SMILESCCC(C)(C)C(CCl)COC(C)(C)C
InChIInChI=1S/C12H25ClO/c1-7-12(5,6)10(8-13)9-14-11(2,3)4/h10H,7-9H2,1-6H3
InChIKeyUOAUZXIMQVCDPC-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane?
The IUPAC name of 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane (CID 123229301) is 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane.
What is the SMILES notation for 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane?
The canonical SMILES for 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane is CCC(C)(C)C(CCl)COC(C)(C)C.
What is the InChIKey of 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane?
The InChIKey is UOAUZXIMQVCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO/c1-7-12(5,6)10(8-13)9-14-11(2,3)4/h10H,7-9H2,1-6H3.
What are the key properties of 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane?
1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane has a molecular weight of 220.78 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]pentane is sourced from PubChem (CID 123229301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).