1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate

C28H46O4 — CID 6422970

IUPAC1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(29)28(30)32-26-22-19-18-21-25(26)24(2)3/h18-19,21-22,24H,4-17,20,23H2,1-3H3
InChIKeyRQYFWUSYKSKHDP-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.13
Rot. Bonds18

About 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate

1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate (PubChem CID 6422970) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate.

Molecular Properties

Compound Name1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
PubChem CID6422970
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(29)28(30)32-26-22-19-18-21-25(26)24(2)3/h18-19,21-22,24H,4-17,20,23H2,1-3H3
InChIKeyRQYFWUSYKSKHDP-UHFFFAOYSA-N
XLogP8.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.13
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
2-O-(2-methylphenyl) 1-O-octadecyl oxalate
CID 6422103
1-octoxy-2-propan-2-ylbenzene
CID 64765685
ditridecyl oxalate
CID 18377796
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1S)-1-(2-octoxyphenyl)ethanamine
CID 78944069
(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate?
The IUPAC name of 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate (CID 6422970) is 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate.
What is the SMILES notation for 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate?
The canonical SMILES for 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate is CCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate?
The InChIKey is RQYFWUSYKSKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(29)28(30)32-26-22-19-18-21-25(26)24(2)3/h18-19,21-22,24H,4-17,20,23H2,1-3H3.
What are the key properties of 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate?
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate has a molecular weight of 446.67 g/mol, XLogP of 8.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate is sourced from PubChem (CID 6422970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).