(2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate

C42H74O5 — CID 4231389

IUPAC(2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3
InChIKeyKFTQBNLTYMNTFX-UHFFFAOYSA-N
MW659.05 g/mol
LogP12.62
Rot. Bonds35

About (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate

(2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate (PubChem CID 4231389) has the molecular formula C42H74O5 and a molecular weight of 659.05 g/mol. Its IUPAC name is (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate.

Molecular Properties

Compound Name(2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate
PubChem CID4231389
Molecular FormulaC42H74O5
Molecular Weight659.05 g/mol
Exact Mass658.55
IUPAC Name(2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3
InChIKeyKFTQBNLTYMNTFX-UHFFFAOYSA-N
XLogP12.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 512.62
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-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate?
The IUPAC name of (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate (CID 4231389) is (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate.
What is the SMILES notation for (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate?
The canonical SMILES for (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate?
The InChIKey is KFTQBNLTYMNTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3.
What are the key properties of (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate?
(2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate has a molecular weight of 659.05 g/mol, XLogP of 12.62, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyloxy-3-phenylmethoxypropyl) hexadecanoate is sourced from PubChem (CID 4231389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).