3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate

C30H50O4 — CID 91724744

IUPAC3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCCC)c1
InChIInChI=1S/C30H50O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)26-21-20-22-27(25-26)30(32)34-28(6-3)23-8-5-2/h20-22,25,28H,4-19,23-24H2,1-3H3
InChIKeyZYUKGROMTOALDZ-UHFFFAOYSA-N
MW474.73 g/mol
LogP9.06
Rot. Bonds21

About 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate

3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate (PubChem CID 91724744) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
PubChem CID91724744
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCCC)c1
InChIInChI=1S/C30H50O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)26-21-20-22-27(25-26)30(32)34-28(6-3)23-8-5-2/h20-22,25,28H,4-19,23-24H2,1-3H3
InChIKeyZYUKGROMTOALDZ-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate with MolForge

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Related Compounds

3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate (CID 91724744) is 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCCC)c1.
What is the InChIKey of 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
The InChIKey is ZYUKGROMTOALDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)26-21-20-22-27(25-26)30(32)34-28(6-3)23-8-5-2/h20-22,25,28H,4-19,23-24H2,1-3H3.
What are the key properties of 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate has a molecular weight of 474.73 g/mol, XLogP of 9.06, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91724744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).