[(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate

C12H18O2 — CID 22213002

IUPAC[(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@@H]1CCC[C@H](OC(C)=O)C1=C
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-7-12(9(11)3)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3/t11-,12-/m0/s1
InChIKeyLJTGDIGDBFRYRO-RYUDHWBXSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate

[(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate (PubChem CID 22213002) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate
PubChem CID22213002
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@@H]1CCC[C@H](OC(C)=O)C1=C
InChIInChI=1S/C12H18O2/c1-8(2)11-6-5-7-12(9(11)3)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3/t11-,12-/m0/s1
InChIKeyLJTGDIGDBFRYRO-RYUDHWBXSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate?
The IUPAC name of [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate (CID 22213002) is [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate is C=C(C)[C@@H]1CCC[C@H](OC(C)=O)C1=C.
What is the InChIKey of [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate?
The InChIKey is LJTGDIGDBFRYRO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)11-6-5-7-12(9(11)3)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3/t11-,12-/m0/s1.
What are the key properties of [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate?
[(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-2-methylidene-3-prop-1-en-2-ylcyclohexyl] acetate is sourced from PubChem (CID 22213002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).