2-O-(2-methylphenyl) 1-O-octadecyl oxalate

C27H44O4 — CID 6422103

IUPAC2-O-(2-methylphenyl) 1-O-octadecyl oxalate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccccc1C
InChIInChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-30-26(28)27(29)31-25-22-19-18-21-24(25)2/h18-19,21-22H,3-17,20,23H2,1-2H3
InChIKeyGJBXHINEOSJCGH-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.71
Rot. Bonds18

About 2-O-(2-methylphenyl) 1-O-octadecyl oxalate

2-O-(2-methylphenyl) 1-O-octadecyl oxalate (PubChem CID 6422103) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-O-(2-methylphenyl) 1-O-octadecyl oxalate.

Molecular Properties

Compound Name2-O-(2-methylphenyl) 1-O-octadecyl oxalate
PubChem CID6422103
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2-O-(2-methylphenyl) 1-O-octadecyl oxalate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccccc1C
InChIInChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-30-26(28)27(29)31-25-22-19-18-21-24(25)2/h18-19,21-22H,3-17,20,23H2,1-2H3
InChIKeyGJBXHINEOSJCGH-UHFFFAOYSA-N
XLogP7.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.71
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-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
(2-methylphenyl) 2-methylidenehexanoate
CID 139998276
1-methyl-2-pentadecoxybenzene
CID 154641785
ditridecyl oxalate
CID 18377796
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
tridecyl 2-methylbenzoate
CID 530568
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylphenyl) 1-O-octadecyl oxalate?
The IUPAC name of 2-O-(2-methylphenyl) 1-O-octadecyl oxalate (CID 6422103) is 2-O-(2-methylphenyl) 1-O-octadecyl oxalate.
What is the SMILES notation for 2-O-(2-methylphenyl) 1-O-octadecyl oxalate?
The canonical SMILES for 2-O-(2-methylphenyl) 1-O-octadecyl oxalate is CCCCCCCCCCCCCCCCCCOC(=O)C(=O)Oc1ccccc1C.
What is the InChIKey of 2-O-(2-methylphenyl) 1-O-octadecyl oxalate?
The InChIKey is GJBXHINEOSJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-30-26(28)27(29)31-25-22-19-18-21-24(25)2/h18-19,21-22H,3-17,20,23H2,1-2H3.
What are the key properties of 2-O-(2-methylphenyl) 1-O-octadecyl oxalate?
2-O-(2-methylphenyl) 1-O-octadecyl oxalate has a molecular weight of 432.65 g/mol, XLogP of 7.71, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylphenyl) 1-O-octadecyl oxalate is sourced from PubChem (CID 6422103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).