4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid

C17H30O4 — CID 56622965

IUPAC4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1COC(C2CCC(C(=O)O)CC2)OC1
InChIInChI=1S/C17H30O4/c1-2-3-4-5-6-13-11-20-17(21-12-13)15-9-7-14(8-10-15)16(18)19/h13-15,17H,2-12H2,1H3,(H,18,19)
InChIKeyFYTVBDIRHUOKEW-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.84
Rot. Bonds7

About 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid

4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 56622965) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
PubChem CID56622965
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCCC1COC(C2CCC(C(=O)O)CC2)OC1
InChIInChI=1S/C17H30O4/c1-2-3-4-5-6-13-11-20-17(21-12-13)15-9-7-14(8-10-15)16(18)19/h13-15,17H,2-12H2,1H3,(H,18,19)
InChIKeyFYTVBDIRHUOKEW-UHFFFAOYSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.84
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

4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid
CID 57283275
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane
CID 70491984
3-octylcyclobutane-1-carboxylic acid
CID 19430953
(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54459688
(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54020585
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 12809532
cyclopropanecarboxylic acid;decan-1-amine
CID 157428816

Frequently Asked Questions

What is the IUPAC name of 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid (CID 56622965) is 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid is CCCCCCC1COC(C2CCC(C(=O)O)CC2)OC1.
What is the InChIKey of 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is FYTVBDIRHUOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-2-3-4-5-6-13-11-20-17(21-12-13)15-9-7-14(8-10-15)16(18)19/h13-15,17H,2-12H2,1H3,(H,18,19).
What are the key properties of 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid?
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 298.42 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56622965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).