[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate

C17H26O2 — CID 162848557

IUPAC[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
SMILESC=C1CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(\C)COC(C)=O
InChIInChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16-,17-/m0/s1
InChIKeyJGNNHHZBDPIGKR-UHFGFIBFSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds5

About [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate

[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate (PubChem CID 162848557) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
PubChem CID162848557
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
SMILESC=C1CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(\C)COC(C)=O
InChIInChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16-,17-/m0/s1
InChIKeyJGNNHHZBDPIGKR-UHFGFIBFSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
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 [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate?
The IUPAC name of [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate (CID 162848557) is [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate.
What is the SMILES notation for [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate?
The canonical SMILES for [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate is C=C1CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(\C)COC(C)=O.
What is the InChIKey of [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate?
The InChIKey is JGNNHHZBDPIGKR-UHFGFIBFSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6+/t15-,16-,17-/m0/s1.
What are the key properties of [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate?
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate is sourced from PubChem (CID 162848557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).