(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane

C9H17ClO2 — CID 932583

IUPAC(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)C[C@@]1(C)OC[C@@H](CCl)O1
InChIInChI=1S/C9H17ClO2/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyQNIIELOLZIKGNW-BDAKNGLRSA-N
MW192.69 g/mol
LogP2.40
Rot. Bonds3

About (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane

(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane (PubChem CID 932583) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
PubChem CID932583
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
SMILESCC(C)C[C@@]1(C)OC[C@@H](CCl)O1
InChIInChI=1S/C9H17ClO2/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeyQNIIELOLZIKGNW-BDAKNGLRSA-N
XLogP2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane 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

2-methyl-4-[[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methoxymethyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 58219208
2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169750
methyl 2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetate
CID 117169751
1-methyl-1-[[(2R,4S)-2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 751995
[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 71445983
(2R,4aR,7S,7aR)-2-methyl-2-(2-methylpropyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 67888562
2-methyl-4-(4-methylpentan-2-yloxy)-2-(2-methylpropyl)-1,3-dioxolane
CID 22072724
2,4-dimethyl-2-(2-methylpropyl)-1,3-dioxane
CID 69265472
4-(chloromethyl)-2-[(2-fluorophenyl)methyl]-2-methyl-1,3-dioxolane
CID 114835289
2,4-diethyl-2-methyl-1,3-dioxolane
CID 59435311
2-methyl-2-(2-methylpropyl)-1,3-dioxan-4-ol
CID 139633444
(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
CID 706489

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane?
The IUPAC name of (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane (CID 932583) is (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane?
The canonical SMILES for (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane is CC(C)C[C@@]1(C)OC[C@@H](CCl)O1.
What is the InChIKey of (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane?
The InChIKey is QNIIELOLZIKGNW-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane?
(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane has a molecular weight of 192.69 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane is sourced from PubChem (CID 932583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).