[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate

C15H22O2 — CID 134889930

IUPAC[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate
SMILESCCCCC#C/C=C1\CCCC[C@H]1OC(C)=O
InChIInChI=1S/C15H22O2/c1-3-4-5-6-7-10-14-11-8-9-12-15(14)17-13(2)16/h10,15H,3-5,8-9,11-12H2,1-2H3/b14-10+/t15-/m1/s1
InChIKeyYGSZEUWXWASDEC-YVGNARHYSA-N
MW234.34 g/mol
LogP3.61
Rot. Bonds3

About [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate

[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate (PubChem CID 134889930) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate
PubChem CID134889930
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate
SMILESCCCCC#C/C=C1\CCCC[C@H]1OC(C)=O
InChIInChI=1S/C15H22O2/c1-3-4-5-6-7-10-14-11-8-9-12-15(14)17-13(2)16/h10,15H,3-5,8-9,11-12H2,1-2H3/b14-10+/t15-/m1/s1
InChIKeyYGSZEUWXWASDEC-YVGNARHYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate?
The IUPAC name of [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate (CID 134889930) is [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate?
The canonical SMILES for [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate is CCCCC#C/C=C1\CCCC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate?
The InChIKey is YGSZEUWXWASDEC-YVGNARHYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-5-6-7-10-14-11-8-9-12-15(14)17-13(2)16/h10,15H,3-5,8-9,11-12H2,1-2H3/b14-10+/t15-/m1/s1.
What are the key properties of [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate?
[(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate has a molecular weight of 234.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E)-2-hept-2-ynylidenecyclohexyl] acetate is sourced from PubChem (CID 134889930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).