3-octoxycarbonylphthalic acid

C17H22O6 — CID 141109904

IUPAC3-octoxycarbonylphthalic acid
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C17H22O6/c1-2-3-4-5-6-7-11-23-17(22)13-10-8-9-12(15(18)19)14(13)16(20)21/h8-10H,2-7,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyRHKXXQKYOSPLCH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.60
Rot. Bonds10

About 3-octoxycarbonylphthalic acid

3-octoxycarbonylphthalic acid (PubChem CID 141109904) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-octoxycarbonylphthalic acid.

Molecular Properties

Compound Name3-octoxycarbonylphthalic acid
PubChem CID141109904
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name3-octoxycarbonylphthalic acid
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C17H22O6/c1-2-3-4-5-6-7-11-23-17(22)13-10-8-9-12(15(18)19)14(13)16(20)21/h8-10H,2-7,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyRHKXXQKYOSPLCH-UHFFFAOYSA-N
XLogP3.60
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-octoxycarbonylphthalic acid 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

4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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

Frequently Asked Questions

What is the IUPAC name of 3-octoxycarbonylphthalic acid?
The IUPAC name of 3-octoxycarbonylphthalic acid (CID 141109904) is 3-octoxycarbonylphthalic acid.
What is the SMILES notation for 3-octoxycarbonylphthalic acid?
The canonical SMILES for 3-octoxycarbonylphthalic acid is CCCCCCCCOC(=O)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-octoxycarbonylphthalic acid?
The InChIKey is RHKXXQKYOSPLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-2-3-4-5-6-7-11-23-17(22)13-10-8-9-12(15(18)19)14(13)16(20)21/h8-10H,2-7,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-octoxycarbonylphthalic acid?
3-octoxycarbonylphthalic acid has a molecular weight of 322.36 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxycarbonylphthalic acid is sourced from PubChem (CID 141109904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).