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

C18H25ClO4 — CID 88683510

IUPAC[2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCC(CC)c2ccccc2Cl)CO1
InChIInChI=1S/C18H25ClO4/c1-3-14(15-10-5-6-11-16(15)19)9-7-8-12-18(13-22-18)23-17(20)21-4-2/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3
InChIKeyBDMJMZCZSHPFFF-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.29
Rot. Bonds9

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

[2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate (PubChem CID 88683510) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate
PubChem CID88683510
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name[2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCC(CC)c2ccccc2Cl)CO1
InChIInChI=1S/C18H25ClO4/c1-3-14(15-10-5-6-11-16(15)19)9-7-8-12-18(13-22-18)23-17(20)21-4-2/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3
InChIKeyBDMJMZCZSHPFFF-UHFFFAOYSA-N
XLogP5.29
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.29
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-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate?
The IUPAC name of [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate (CID 88683510) is [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate.
What is the SMILES notation for [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate?
The canonical SMILES for [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate is CCOC(=O)OC1(CCCCC(CC)c2ccccc2Cl)CO1.
What is the InChIKey of [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate?
The InChIKey is BDMJMZCZSHPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-3-14(15-10-5-6-11-16(15)19)9-7-8-12-18(13-22-18)23-17(20)21-4-2/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3.
What are the key properties of [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate?
[2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate has a molecular weight of 340.85 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-chlorophenyl)heptyl]oxiran-2-yl] ethyl carbonate is sourced from PubChem (CID 88683510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).