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

C29H48O4 — CID 91754013

IUPAC3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCC)c1
InChIInChI=1S/C29H48O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)25-21-19-22-26(24-25)29(31)33-27(6-3)20-5-2/h19,21-22,24,27H,4-18,20,23H2,1-3H3
InChIKeyLDVIHGREHMKNHI-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.67
Rot. Bonds20

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

3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate (PubChem CID 91754013) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
PubChem CID91754013
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCC)c1
InChIInChI=1S/C29H48O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)25-21-19-22-26(24-25)29(31)33-27(6-3)20-5-2/h19,21-22,24,27H,4-18,20,23H2,1-3H3
InChIKeyLDVIHGREHMKNHI-UHFFFAOYSA-N
XLogP8.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.67
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-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
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
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
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
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

Frequently Asked Questions

What is the IUPAC name of 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate (CID 91754013) is 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OC(CC)CCC)c1.
What is the InChIKey of 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
The InChIKey is LDVIHGREHMKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)25-21-19-22-26(24-25)29(31)33-27(6-3)20-5-2/h19,21-22,24,27H,4-18,20,23H2,1-3H3.
What are the key properties of 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate?
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate has a molecular weight of 460.70 g/mol, XLogP of 8.67, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91754013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).