[2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate

C16H21ClO4 — CID 23181425

IUPAC[2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H21ClO4/c1-2-19-15(18)21-16(12-20-16)11-5-3-4-6-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3
InChIKeyUMQHKSXRNZVASG-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.34
Rot. Bonds8

About [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate

[2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate (PubChem CID 23181425) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate
PubChem CID23181425
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name[2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H21ClO4/c1-2-19-15(18)21-16(12-20-16)11-5-3-4-6-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3
InChIKeyUMQHKSXRNZVASG-UHFFFAOYSA-N
XLogP4.34
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate?
The IUPAC name of [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate (CID 23181425) is [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate?
The canonical SMILES for [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate is CCOC(=O)OC1(CCCCCc2ccc(Cl)cc2)CO1.
What is the InChIKey of [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate?
The InChIKey is UMQHKSXRNZVASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-2-19-15(18)21-16(12-20-16)11-5-3-4-6-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3.
What are the key properties of [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate?
[2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate has a molecular weight of 312.79 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)pentyl]oxiran-2-yl] ethyl carbonate is sourced from PubChem (CID 23181425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).