[1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate

C17H28O2 — CID 162898995

IUPAC[1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CCC1(C)C2(C)CCC=C(C)C
InChIInChI=1S/C17H28O2/c1-12(2)7-6-9-16(4)14-8-10-17(16,5)15(11-14)19-13(3)18/h7,14-15H,6,8-11H2,1-5H3
InChIKeyHRFOLYMTTOKYPM-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds4

About [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate

[1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 162898995) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID162898995
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CCC1(C)C2(C)CCC=C(C)C
InChIInChI=1S/C17H28O2/c1-12(2)7-6-9-16(4)14-8-10-17(16,5)15(11-14)19-13(3)18/h7,14-15H,6,8-11H2,1-5H3
InChIKeyHRFOLYMTTOKYPM-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate (CID 162898995) is [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)OC1CC2CCC1(C)C2(C)CCC=C(C)C.
What is the InChIKey of [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is HRFOLYMTTOKYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)7-6-9-16(4)14-8-10-17(16,5)15(11-14)19-13(3)18/h7,14-15H,6,8-11H2,1-5H3.
What are the key properties of [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate?
[1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 162898995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).