[(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate

C17H24O2 — CID 52951412

IUPAC[(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)C/C=C/C(C)=C/OC(C)=O
InChIInChI=1S/C17H24O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h5-6,11,15-16H,2,7-10H2,1,3-4H3/b6-5+,12-11+/t15-,16+,17+/m1/s1
InChIKeyHVLZXEJJDUKEHH-JJAUSRCGSA-N
MW260.38 g/mol
LogP4.39
Rot. Bonds4

About [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate

[(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate (PubChem CID 52951412) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate
PubChem CID52951412
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)C/C=C/C(C)=C/OC(C)=O
InChIInChI=1S/C17H24O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h5-6,11,15-16H,2,7-10H2,1,3-4H3/b6-5+,12-11+/t15-,16+,17+/m1/s1
InChIKeyHVLZXEJJDUKEHH-JJAUSRCGSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate (CID 52951412) is [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)C/C=C/C(C)=C/OC(C)=O.
What is the InChIKey of [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate?
The InChIKey is HVLZXEJJDUKEHH-JJAUSRCGSA-N. The full InChI is InChI=1S/C17H24O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h5-6,11,15-16H,2,7-10H2,1,3-4H3/b6-5+,12-11+/t15-,16+,17+/m1/s1.
What are the key properties of [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate?
[(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate has a molecular weight of 260.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]penta-1,3-dienyl] acetate is sourced from PubChem (CID 52951412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).