2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate

C30H52O5 — CID 139033530

IUPAC2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)OCC(C)OCC(C)OCc1ccccc1
InChIInChI=1S/C30H52O5/c1-5-6-7-8-9-10-11-12-13-14-18-21-30(31)35-24-28(4)33-22-26(2)32-23-27(3)34-25-29-19-16-15-17-20-29/h15-17,19-20,26-28H,5-14,18,21-25H2,1-4H3
InChIKeyLVDXDNDMOQYDMZ-UHFFFAOYSA-N
MW492.74 g/mol
LogP7.65
Rot. Bonds23

About 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate

2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate (PubChem CID 139033530) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate.

Molecular Properties

Compound Name2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate
PubChem CID139033530
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)OCC(C)OCC(C)OCc1ccccc1
InChIInChI=1S/C30H52O5/c1-5-6-7-8-9-10-11-12-13-14-18-21-30(31)35-24-28(4)33-22-26(2)32-23-27(3)34-25-29-19-16-15-17-20-29/h15-17,19-20,26-28H,5-14,18,21-25H2,1-4H3
InChIKeyLVDXDNDMOQYDMZ-UHFFFAOYSA-N
XLogP7.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate?
The IUPAC name of 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate (CID 139033530) is 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate.
What is the SMILES notation for 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate?
The canonical SMILES for 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(C)OCC(C)OCC(C)OCc1ccccc1.
What is the InChIKey of 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate?
The InChIKey is LVDXDNDMOQYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5/c1-5-6-7-8-9-10-11-12-13-14-18-21-30(31)35-24-28(4)33-22-26(2)32-23-27(3)34-25-29-19-16-15-17-20-29/h15-17,19-20,26-28H,5-14,18,21-25H2,1-4H3.
What are the key properties of 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate?
2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate has a molecular weight of 492.74 g/mol, XLogP of 7.65, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylmethoxypropoxy)propoxy]propyl tetradecanoate is sourced from PubChem (CID 139033530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).