3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate

C19H28O4 — CID 91734111

IUPAC3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C19H28O4/c1-3-5-6-7-8-9-14-23-19(21)17-12-10-11-16(15-17)18(20)22-13-4-2/h10-12,15H,3-9,13-14H2,1-2H3
InChIKeyINUWGBYJVRBQBS-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.77
Rot. Bonds11

About 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate

3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate (PubChem CID 91734111) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
PubChem CID91734111
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C19H28O4/c1-3-5-6-7-8-9-14-23-19(21)17-12-10-11-16(15-17)18(20)22-13-4-2/h10-12,15H,3-9,13-14H2,1-2H3
InChIKeyINUWGBYJVRBQBS-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.77
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

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
octyl 3-chlorobenzoate
CID 527808
heptadecyl 3-fluorobenzoate
CID 588123

Frequently Asked Questions

What is the IUPAC name of 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate (CID 91734111) is 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate is CCCCCCCCOC(=O)c1cccc(C(=O)OCCC)c1.
What is the InChIKey of 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate?
The InChIKey is INUWGBYJVRBQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-5-6-7-8-9-14-23-19(21)17-12-10-11-16(15-17)18(20)22-13-4-2/h10-12,15H,3-9,13-14H2,1-2H3.
What are the key properties of 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate?
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91734111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).