2-(25-chloropentacosyl)oxirane

C27H53ClO — CID 89371586

IUPAC2-(25-chloropentacosyl)oxirane
SMILESClCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1
InChIInChI=1S/C27H53ClO/c28-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-27-26-29-27/h27H,1-26H2
InChIKeyFUXRGUMLGMZHQU-UHFFFAOYSA-N
MW429.17 g/mol
LogP9.99
Rot. Bonds25

About 2-(25-chloropentacosyl)oxirane

2-(25-chloropentacosyl)oxirane (PubChem CID 89371586) has the molecular formula C27H53ClO and a molecular weight of 429.17 g/mol. Its IUPAC name is 2-(25-chloropentacosyl)oxirane.

Molecular Properties

Compound Name2-(25-chloropentacosyl)oxirane
PubChem CID89371586
Molecular FormulaC27H53ClO
Molecular Weight429.17 g/mol
Exact Mass428.38
IUPAC Name2-(25-chloropentacosyl)oxirane
SMILESClCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1
InChIInChI=1S/C27H53ClO/c28-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-27-26-29-27/h27H,1-26H2
InChIKeyFUXRGUMLGMZHQU-UHFFFAOYSA-N
XLogP9.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.17
LogP ≤ 59.99
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

(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
(2S)-2-(6-chlorohexyl)oxolane
CID 155932056
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-(4-chlorobutyl)-1,3-dioxolane
CID 5163683
2-hexadecyloxirane;tetradecane
CID 174899291
acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane
CID 91305808
(2R)-2-pentyloxirane
CID 11147691

Frequently Asked Questions

What is the IUPAC name of 2-(25-chloropentacosyl)oxirane?
The IUPAC name of 2-(25-chloropentacosyl)oxirane (CID 89371586) is 2-(25-chloropentacosyl)oxirane.
What is the SMILES notation for 2-(25-chloropentacosyl)oxirane?
The canonical SMILES for 2-(25-chloropentacosyl)oxirane is ClCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1.
What is the InChIKey of 2-(25-chloropentacosyl)oxirane?
The InChIKey is FUXRGUMLGMZHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53ClO/c28-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-27-26-29-27/h27H,1-26H2.
What are the key properties of 2-(25-chloropentacosyl)oxirane?
2-(25-chloropentacosyl)oxirane has a molecular weight of 429.17 g/mol, XLogP of 9.99, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(25-chloropentacosyl)oxirane is sourced from PubChem (CID 89371586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).