4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid

C19H32O6 — CID 151166538

IUPAC4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C19H32O6/c1-2-3-4-5-6-7-8-9-12-25-19(24)15-11-10-14(17(20)21)13-16(15)18(22)23/h14-16H,2-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyNBJJGGJIDDHJMF-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.87
Rot. Bonds12

About 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid

4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid (PubChem CID 151166538) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
PubChem CID151166538
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C19H32O6/c1-2-3-4-5-6-7-8-9-12-25-19(24)15-11-10-14(17(20)21)13-16(15)18(22)23/h14-16H,2-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyNBJJGGJIDDHJMF-UHFFFAOYSA-N
XLogP3.87
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.87
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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Related Compounds

4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984693
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073

Frequently Asked Questions

What is the IUPAC name of 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid (CID 151166538) is 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid is CCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1C(=O)O.
What is the InChIKey of 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is NBJJGGJIDDHJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-2-3-4-5-6-7-8-9-12-25-19(24)15-11-10-14(17(20)21)13-16(15)18(22)23/h14-16H,2-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid?
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 151166538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).