2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate

C22H34O4 — CID 91720255

IUPAC2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)CCC
InChIInChI=1S/C22H34O4/c1-4-7-8-9-10-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(6-3)14-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKeyXPKGMJKOCSMTDU-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.94
Rot. Bonds13

About 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate

2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 91720255) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID91720255
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)CCC
InChIInChI=1S/C22H34O4/c1-4-7-8-9-10-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(6-3)14-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKeyXPKGMJKOCSMTDU-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate (CID 91720255) is 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)CCC.
What is the InChIKey of 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is XPKGMJKOCSMTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-7-8-9-10-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(6-3)14-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3.
What are the key properties of 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate?
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).