(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H26O3 — CID 22179006

IUPAC(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)(O)CCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C16H26O3/c1-3-16(2,18)8-4-5-9-19-15(17)14-11-12-6-7-13(14)10-12/h6-7,12-14,18H,3-5,8-11H2,1-2H3
InChIKeyDPUZINJNEXFZRX-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds7

About (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22179006) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22179006
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)(O)CCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C16H26O3/c1-3-16(2,18)8-4-5-9-19-15(17)14-11-12-6-7-13(14)10-12/h6-7,12-14,18H,3-5,8-11H2,1-2H3
InChIKeyDPUZINJNEXFZRX-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22179006) is (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(C)(O)CCCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DPUZINJNEXFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-16(2,18)8-4-5-9-19-15(17)14-11-12-6-7-13(14)10-12/h6-7,12-14,18H,3-5,8-11H2,1-2H3.
What are the key properties of (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22179006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).