2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate

C15H26O3 — CID 122575744

IUPAC2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
SMILESCC(CCCCO)C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C15H26O3/c1-11(4-2-3-7-16)15(17)18-10-14-9-12-5-6-13(14)8-12/h11-14,16H,2-10H2,1H3
InChIKeyQDWQGJJHNOLFEY-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.76
Rot. Bonds7

About 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate

2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate (PubChem CID 122575744) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
PubChem CID122575744
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate
SMILESCC(CCCCO)C(=O)OCC1CC2CCC1C2
InChIInChI=1S/C15H26O3/c1-11(4-2-3-7-16)15(17)18-10-14-9-12-5-6-13(14)8-12/h11-14,16H,2-10H2,1H3
InChIKeyQDWQGJJHNOLFEY-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate (CID 122575744) is 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate is CC(CCCCO)C(=O)OCC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate?
The InChIKey is QDWQGJJHNOLFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(4-2-3-7-16)15(17)18-10-14-9-12-5-6-13(14)8-12/h11-14,16H,2-10H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate?
2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate has a molecular weight of 254.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 6-hydroxy-2-methylhexanoate is sourced from PubChem (CID 122575744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).