1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid

C20H36O6 — CID 67387161

IUPAC1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCCOC(COCCC)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C20H36O6/c1-3-5-6-7-10-14-26-17(15-25-13-4-2)20(19(23)24)12-9-8-11-16(20)18(21)22/h16-17H,3-15H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPPJAWHDZJZVVFF-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.11
Rot. Bonds14

About 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid

1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 67387161) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID67387161
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCCOC(COCCC)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C20H36O6/c1-3-5-6-7-10-14-26-17(15-25-13-4-2)20(19(23)24)12-9-8-11-16(20)18(21)22/h16-17H,3-15H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPPJAWHDZJZVVFF-UHFFFAOYSA-N
XLogP4.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid (CID 67387161) is 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid is CCCCCCCOC(COCCC)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is PPJAWHDZJZVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-3-5-6-7-10-14-26-17(15-25-13-4-2)20(19(23)24)12-9-8-11-16(20)18(21)22/h16-17H,3-15H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid?
1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 372.50 g/mol, XLogP of 4.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptoxy-2-propoxyethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 67387161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).