[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate

C19H27ClO4 — CID 88684257

IUPAC[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCC(CC)c2ccc(Cl)cc2C)CO1
InChIInChI=1S/C19H27ClO4/c1-4-15(17-10-9-16(20)12-14(17)3)8-6-7-11-19(13-23-19)24-18(21)22-5-2/h9-10,12,15H,4-8,11,13H2,1-3H3
InChIKeyWKAFWUWJGIJGHF-UHFFFAOYSA-N
MW354.87 g/mol
LogP5.60
Rot. Bonds9

About [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate

[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate (PubChem CID 88684257) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate
PubChem CID88684257
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1(CCCCC(CC)c2ccc(Cl)cc2C)CO1
InChIInChI=1S/C19H27ClO4/c1-4-15(17-10-9-16(20)12-14(17)3)8-6-7-11-19(13-23-19)24-18(21)22-5-2/h9-10,12,15H,4-8,11,13H2,1-3H3
InChIKeyWKAFWUWJGIJGHF-UHFFFAOYSA-N
XLogP5.60
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.87
LogP ≤ 55.60
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-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate?
The IUPAC name of [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate (CID 88684257) is [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate.
What is the SMILES notation for [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate?
The canonical SMILES for [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate is CCOC(=O)OC1(CCCCC(CC)c2ccc(Cl)cc2C)CO1.
What is the InChIKey of [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate?
The InChIKey is WKAFWUWJGIJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-4-15(17-10-9-16(20)12-14(17)3)8-6-7-11-19(13-23-19)24-18(21)22-5-2/h9-10,12,15H,4-8,11,13H2,1-3H3.
What are the key properties of [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate?
[2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate has a molecular weight of 354.87 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chloro-2-methylphenyl)heptyl]oxiran-2-yl] ethyl carbonate is sourced from PubChem (CID 88684257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).