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

C21H32O4 — CID 91724637

IUPAC1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OC(C)CCCC)c1
InChIInChI=1S/C21H32O4/c1-4-6-8-9-10-15-24-20(22)18-13-11-14-19(16-18)21(23)25-17(3)12-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3
InChIKeyHSCLHVGLJVZWHH-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.55
Rot. Bonds12

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

1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate (PubChem CID 91724637) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
PubChem CID91724637
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1cccc(C(=O)OC(C)CCCC)c1
InChIInChI=1S/C21H32O4/c1-4-6-8-9-10-15-24-20(22)18-13-11-14-19(16-18)21(23)25-17(3)12-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3
InChIKeyHSCLHVGLJVZWHH-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.55
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

3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
pentadecan-2-yl 3-methylbenzoate
CID 531573

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate (CID 91724637) is 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate is CCCCCCCOC(=O)c1cccc(C(=O)OC(C)CCCC)c1.
What is the InChIKey of 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate?
The InChIKey is HSCLHVGLJVZWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-6-8-9-10-15-24-20(22)18-13-11-14-19(16-18)21(23)25-17(3)12-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3.
What are the key properties of 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate?
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).