1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid

C18H32O6 — CID 67386063

IUPAC1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCOC(COCC)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C18H32O6/c1-3-5-6-9-12-24-15(13-23-4-2)18(17(21)22)11-8-7-10-14(18)16(19)20/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNXKDQFIRSVLQRM-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.33
Rot. Bonds12

About 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid

1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 67386063) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID67386063
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCCCCCCOC(COCC)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C18H32O6/c1-3-5-6-9-12-24-15(13-23-4-2)18(17(21)22)11-8-7-10-14(18)16(19)20/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNXKDQFIRSVLQRM-UHFFFAOYSA-N
XLogP3.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid (CID 67386063) is 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid is CCCCCCOC(COCC)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is NXKDQFIRSVLQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-3-5-6-9-12-24-15(13-23-4-2)18(17(21)22)11-8-7-10-14(18)16(19)20/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid?
1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-1-hexoxyethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 67386063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).