3-octoxycarbonylcyclohexane-1-carboxylic acid

C16H28O4 — CID 66983644

IUPAC3-octoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-11-20-16(19)14-10-8-9-13(12-14)15(17)18/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyZIHUVGAAFBZXRT-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.78
Rot. Bonds9

About 3-octoxycarbonylcyclohexane-1-carboxylic acid

3-octoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 66983644) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-octoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-octoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID66983644
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name3-octoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-11-20-16(19)14-10-8-9-13(12-14)15(17)18/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyZIHUVGAAFBZXRT-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313

Frequently Asked Questions

What is the IUPAC name of 3-octoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-octoxycarbonylcyclohexane-1-carboxylic acid (CID 66983644) is 3-octoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-octoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-octoxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCOC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-octoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is ZIHUVGAAFBZXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-11-20-16(19)14-10-8-9-13(12-14)15(17)18/h13-14H,2-12H2,1H3,(H,17,18).
What are the key properties of 3-octoxycarbonylcyclohexane-1-carboxylic acid?
3-octoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66983644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).