[(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate

C15H26O2 — CID 71104012

IUPAC[(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate
SMILESC/C=C1/CCC(C)[C@@H](OC(C)=O)CCC[C@@H]1C
InChIInChI=1S/C15H26O2/c1-5-14-10-9-12(3)15(17-13(4)16)8-6-7-11(14)2/h5,11-12,15H,6-10H2,1-4H3/b14-5-/t11-,12?,15-/m0/s1
InChIKeyVCMILULPJDAAAI-OEVWORCDSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds1

About [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate

[(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate (PubChem CID 71104012) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate.

Molecular Properties

Compound Name[(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate
PubChem CID71104012
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate
SMILESC/C=C1/CCC(C)[C@@H](OC(C)=O)CCC[C@@H]1C
InChIInChI=1S/C15H26O2/c1-5-14-10-9-12(3)15(17-13(4)16)8-6-7-11(14)2/h5,11-12,15H,6-10H2,1-4H3/b14-5-/t11-,12?,15-/m0/s1
InChIKeyVCMILULPJDAAAI-OEVWORCDSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
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 [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate?
The IUPAC name of [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate (CID 71104012) is [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate.
What is the SMILES notation for [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate?
The canonical SMILES for [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate is C/C=C1/CCC(C)[C@@H](OC(C)=O)CCC[C@@H]1C.
What is the InChIKey of [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate?
The InChIKey is VCMILULPJDAAAI-OEVWORCDSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-14-10-9-12(3)15(17-13(4)16)8-6-7-11(14)2/h5,11-12,15H,6-10H2,1-4H3/b14-5-/t11-,12?,15-/m0/s1.
What are the key properties of [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate?
[(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5Z,6S)-5-ethylidene-2,6-dimethylcyclononyl] acetate is sourced from PubChem (CID 71104012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).