1-O-hexadecyl 2-O-(2-phenylethyl) oxalate

C26H42O4 — CID 6421916

IUPAC1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(=O)OCCc1ccccc1
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-29-25(27)26(28)30-23-21-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3
InChIKeyLXIPQVHTPAVLBV-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.80
Rot. Bonds18

About 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate

1-O-hexadecyl 2-O-(2-phenylethyl) oxalate (PubChem CID 6421916) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate.

Molecular Properties

Compound Name1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
PubChem CID6421916
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(=O)OCCc1ccccc1
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-29-25(27)26(28)30-23-21-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3
InChIKeyLXIPQVHTPAVLBV-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate?
The IUPAC name of 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate (CID 6421916) is 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate.
What is the SMILES notation for 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate?
The canonical SMILES for 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate is CCCCCCCCCCCCCCCCOC(=O)C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate?
The InChIKey is LXIPQVHTPAVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-29-25(27)26(28)30-23-21-24-19-16-15-17-20-24/h15-17,19-20H,2-14,18,21-23H2,1H3.
What are the key properties of 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate?
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate has a molecular weight of 418.62 g/mol, XLogP of 6.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 2-O-(2-phenylethyl) oxalate is sourced from PubChem (CID 6421916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).