2-octoxycarbonylbenzoic acid;2-octylfuran

C28H42O5 — CID 174741403

IUPAC2-octoxycarbonylbenzoic acid;2-octylfuran
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)O.CCCCCCCCc1ccco1
InChIInChI=1S/C16H22O4.C12H20O/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18;1-2-3-4-5-6-7-9-12-10-8-11-13-12/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18);8,10-11H,2-7,9H2,1H3
InChIKeyXJLDELVOVNBYKG-UHFFFAOYSA-N
MW458.64 g/mol
LogP8.08
Rot. Bonds16

About 2-octoxycarbonylbenzoic acid;2-octylfuran

2-octoxycarbonylbenzoic acid;2-octylfuran (PubChem CID 174741403) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-octoxycarbonylbenzoic acid;2-octylfuran.

Molecular Properties

Compound Name2-octoxycarbonylbenzoic acid;2-octylfuran
PubChem CID174741403
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name2-octoxycarbonylbenzoic acid;2-octylfuran
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)O.CCCCCCCCc1ccco1
InChIInChI=1S/C16H22O4.C12H20O/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18;1-2-3-4-5-6-7-9-12-10-8-11-13-12/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18);8,10-11H,2-7,9H2,1H3
InChIKeyXJLDELVOVNBYKG-UHFFFAOYSA-N
XLogP8.08
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-octoxycarbonylbenzoic acid;2-octylfuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;2-octoxycarbonylbenzoic acid
CID 157320546
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 20836745
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 2-octoxycarbonylbenzoic acid;2-octylfuran?
The IUPAC name of 2-octoxycarbonylbenzoic acid;2-octylfuran (CID 174741403) is 2-octoxycarbonylbenzoic acid;2-octylfuran.
What is the SMILES notation for 2-octoxycarbonylbenzoic acid;2-octylfuran?
The canonical SMILES for 2-octoxycarbonylbenzoic acid;2-octylfuran is CCCCCCCCOC(=O)c1ccccc1C(=O)O.CCCCCCCCc1ccco1.
What is the InChIKey of 2-octoxycarbonylbenzoic acid;2-octylfuran?
The InChIKey is XJLDELVOVNBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C12H20O/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18;1-2-3-4-5-6-7-9-12-10-8-11-13-12/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18);8,10-11H,2-7,9H2,1H3.
What are the key properties of 2-octoxycarbonylbenzoic acid;2-octylfuran?
2-octoxycarbonylbenzoic acid;2-octylfuran has a molecular weight of 458.64 g/mol, XLogP of 8.08, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxycarbonylbenzoic acid;2-octylfuran is sourced from PubChem (CID 174741403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).