[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

C12H18O2 — CID 5325829

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC=C(COC(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3/t12-/m1/s1
InChIKeyWTXBCFKGCNWPLS-GFCCVEGCSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (PubChem CID 5325829) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
PubChem CID5325829
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC=C(COC(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3/t12-/m1/s1
InChIKeyWTXBCFKGCNWPLS-GFCCVEGCSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (CID 5325829) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is C=C(C)[C@@H]1CC=C(COC(C)=O)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The InChIKey is WTXBCFKGCNWPLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3/t12-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 5325829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).