cycloheptyl 6-hydroxy-2-methylhexanoate

C14H26O3 — CID 122575742

IUPACcycloheptyl 6-hydroxy-2-methylhexanoate
SMILESCC(CCCCO)C(=O)OC1CCCCCC1
InChIInChI=1S/C14H26O3/c1-12(8-6-7-11-15)14(16)17-13-9-4-2-3-5-10-13/h12-13,15H,2-11H2,1H3
InChIKeyQXJOFBLPFBPAFC-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.05
Rot. Bonds6

About cycloheptyl 6-hydroxy-2-methylhexanoate

cycloheptyl 6-hydroxy-2-methylhexanoate (PubChem CID 122575742) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is cycloheptyl 6-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Namecycloheptyl 6-hydroxy-2-methylhexanoate
PubChem CID122575742
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namecycloheptyl 6-hydroxy-2-methylhexanoate
SMILESCC(CCCCO)C(=O)OC1CCCCCC1
InChIInChI=1S/C14H26O3/c1-12(8-6-7-11-15)14(16)17-13-9-4-2-3-5-10-13/h12-13,15H,2-11H2,1H3
InChIKeyQXJOFBLPFBPAFC-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.05
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

cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
cyclohexyl 3-iodo-2-methylpropanoate
CID 155283171
cyclohexyl 2-(2-hydroxyethylsulfinyl)propanoate
CID 123117295
cyclopentyl 4-(hydroxysulfanylamino)oxy-2-methylbutanoate
CID 145423968
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122
oxetan-3-yl 2,7-dimethyloctanoate
CID 155029124
cyclohexyl 3-(3-ethyloxiran-2-yl)-2-methylpropanoate
CID 141216694
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
cyclododecyl (2S)-2-amino-6-(dimethylamino)hexanoate
CID 146383810

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 6-hydroxy-2-methylhexanoate?
The IUPAC name of cycloheptyl 6-hydroxy-2-methylhexanoate (CID 122575742) is cycloheptyl 6-hydroxy-2-methylhexanoate.
What is the SMILES notation for cycloheptyl 6-hydroxy-2-methylhexanoate?
The canonical SMILES for cycloheptyl 6-hydroxy-2-methylhexanoate is CC(CCCCO)C(=O)OC1CCCCCC1.
What is the InChIKey of cycloheptyl 6-hydroxy-2-methylhexanoate?
The InChIKey is QXJOFBLPFBPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-12(8-6-7-11-15)14(16)17-13-9-4-2-3-5-10-13/h12-13,15H,2-11H2,1H3.
What are the key properties of cycloheptyl 6-hydroxy-2-methylhexanoate?
cycloheptyl 6-hydroxy-2-methylhexanoate has a molecular weight of 242.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 6-hydroxy-2-methylhexanoate is sourced from PubChem (CID 122575742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).