2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane

C17H33ClO — CID 141375232

IUPAC2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane
SMILESCCCCCCCCCC(CCC)C1(C)OC1(C)Cl
InChIInChI=1S/C17H33ClO/c1-5-7-8-9-10-11-12-14-15(13-6-2)16(3)17(4,18)19-16/h15H,5-14H2,1-4H3
InChIKeyGGSMEQILZHKVRA-UHFFFAOYSA-N
MW288.90 g/mol
LogP6.29
Rot. Bonds11

About 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane

2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane (PubChem CID 141375232) has the molecular formula C17H33ClO and a molecular weight of 288.90 g/mol. Its IUPAC name is 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane.

Molecular Properties

Compound Name2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane
PubChem CID141375232
Molecular FormulaC17H33ClO
Molecular Weight288.90 g/mol
Exact Mass288.22
IUPAC Name2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane
SMILESCCCCCCCCCC(CCC)C1(C)OC1(C)Cl
InChIInChI=1S/C17H33ClO/c1-5-7-8-9-10-11-12-14-15(13-6-2)16(3)17(4,18)19-16/h15H,5-14H2,1-4H3
InChIKeyGGSMEQILZHKVRA-UHFFFAOYSA-N
XLogP6.29
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.90
LogP ≤ 56.29
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-nitrosooctadecane
CID 122423399
2,2,3-trichloro-3-(1-chlorodecyl)oxirane
CID 151966164
1-propyl-1-undecan-4-ylcyclopropane
CID 123635961
2-octadecan-4-yloxetan-2-amine;hydrochloride
CID 173398380
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920
4-methyl-4-nonan-3-yl-1,3,2-dioxathietane 2,2-dioxide
CID 140569211
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane?
The IUPAC name of 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane (CID 141375232) is 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane.
What is the SMILES notation for 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane?
The canonical SMILES for 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane is CCCCCCCCCC(CCC)C1(C)OC1(C)Cl.
What is the InChIKey of 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane?
The InChIKey is GGSMEQILZHKVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO/c1-5-7-8-9-10-11-12-14-15(13-6-2)16(3)17(4,18)19-16/h15H,5-14H2,1-4H3.
What are the key properties of 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane?
2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane has a molecular weight of 288.90 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane is sourced from PubChem (CID 141375232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).