(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane

C18H35ClO2 — CID 11782144

IUPAC(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCl
InChIInChI=1S/C18H35ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(15-19)21-18(2,3)20-16/h16-17H,4-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyYVRGIXCOYPUBMW-IRXDYDNUSA-N
MW318.93 g/mol
LogP6.06
Rot. Bonds12

About (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane

(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 11782144) has the molecular formula C18H35ClO2 and a molecular weight of 318.93 g/mol. Its IUPAC name is (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
PubChem CID11782144
Molecular FormulaC18H35ClO2
Molecular Weight318.93 g/mol
Exact Mass318.23
IUPAC Name(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCl
InChIInChI=1S/C18H35ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(15-19)21-18(2,3)20-16/h16-17H,4-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyYVRGIXCOYPUBMW-IRXDYDNUSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.93
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane (CID 11782144) is (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane is CCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CCl.
What is the InChIKey of (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is YVRGIXCOYPUBMW-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H35ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-16-17(15-19)21-18(2,3)20-16/h16-17H,4-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane?
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 318.93 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11782144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).