4-chloro-3,3-dimethyloxane

C7H13ClO — CID 13087284

IUPAC4-chloro-3,3-dimethyloxane
SMILESCC1(C)COCCC1Cl
InChIInChI=1S/C7H13ClO/c1-7(2)5-9-4-3-6(7)8/h6H,3-5H2,1-2H3
InChIKeyOFVSLNALGXOXJL-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.04
Rot. Bonds

About 4-chloro-3,3-dimethyloxane

4-chloro-3,3-dimethyloxane (PubChem CID 13087284) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 4-chloro-3,3-dimethyloxane.

Molecular Properties

Compound Name4-chloro-3,3-dimethyloxane
PubChem CID13087284
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name4-chloro-3,3-dimethyloxane
SMILESCC1(C)COCCC1Cl
InChIInChI=1S/C7H13ClO/c1-7(2)5-9-4-3-6(7)8/h6H,3-5H2,1-2H3
InChIKeyOFVSLNALGXOXJL-UHFFFAOYSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-3,3-dimethyloxane with MolForge

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

Launch Full Analysis

Related Compounds

ethane;3,3,4-trimethyloxane
CID 145166291
3,3-dimethyl-4-(2-methylpropyl)oxane
CID 171768959
3-chloro-2-ethyl-2-methyloxolane
CID 13494584
(3S)-3-chlorooxolane
CID 86312343
4,4-dimethyloxolan-3-amine;hydrochloride
CID 67002020
2-chloro-2-methyloxirane
CID 15120421
N-(3-methyloxolan-3-yl)oxan-4-amine
CID 115922619
4,4-dimethyl-N-(oxolan-3-ylmethyl)oxolan-3-amine
CID 130655992
9,9-dimethyl-3-oxabicyclo[3.3.1]nonane
CID 159685606
4,4-dimethyloxolane-3-thiol
CID 130703630
4,4,5,5-tetramethyl-2-(3-oxabicyclo[4.1.0]heptan-1-yl)-1,3,2-dioxaborolane
CID 163409797
7-bromo-10a-methyl-3,4,4a,5-tetrahydro-1H-pyrano[3,4-b]chromene
CID 77323991

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,3-dimethyloxane?
The IUPAC name of 4-chloro-3,3-dimethyloxane (CID 13087284) is 4-chloro-3,3-dimethyloxane.
What is the SMILES notation for 4-chloro-3,3-dimethyloxane?
The canonical SMILES for 4-chloro-3,3-dimethyloxane is CC1(C)COCCC1Cl.
What is the InChIKey of 4-chloro-3,3-dimethyloxane?
The InChIKey is OFVSLNALGXOXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-7(2)5-9-4-3-6(7)8/h6H,3-5H2,1-2H3.
What are the key properties of 4-chloro-3,3-dimethyloxane?
4-chloro-3,3-dimethyloxane has a molecular weight of 148.63 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,3-dimethyloxane is sourced from PubChem (CID 13087284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).