4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid

C17H31BO4 — CID 57283275

IUPAC4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCC1COB(C2CCC(C(=O)O)CC2)OC1
InChIInChI=1S/C17H31BO4/c1-2-3-4-5-6-7-14-12-21-18(22-13-14)16-10-8-15(9-11-16)17(19)20/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyYJTFEBVKSMWKQW-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.14
Rot. Bonds8

About 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid

4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 57283275) has the molecular formula C17H31BO4 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid
PubChem CID57283275
Molecular FormulaC17H31BO4
Molecular Weight310.24 g/mol
Exact Mass310.23
IUPAC Name4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCC1COB(C2CCC(C(=O)O)CC2)OC1
InChIInChI=1S/C17H31BO4/c1-2-3-4-5-6-7-14-12-21-18(22-13-14)16-10-8-15(9-11-16)17(19)20/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyYJTFEBVKSMWKQW-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
3-octylcyclobutane-1-carboxylic acid
CID 19430953
cyclopropanecarboxylic acid;decan-1-amine
CID 157428816
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 12809532
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
CID 145137565
5-hexyl-2-propan-2-yl-1,3,2-dioxaborinane
CID 13157908
1-(4-pentylcyclohexyl)ethanone
CID 13278013
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202

Frequently Asked Questions

What is the IUPAC name of 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid (CID 57283275) is 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid is CCCCCCCC1COB(C2CCC(C(=O)O)CC2)OC1.
What is the InChIKey of 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YJTFEBVKSMWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BO4/c1-2-3-4-5-6-7-14-12-21-18(22-13-14)16-10-8-15(9-11-16)17(19)20/h14-16H,2-13H2,1H3,(H,19,20).
What are the key properties of 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid?
4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 310.24 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-heptyl-1,3,2-dioxaborinan-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57283275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).