[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate

C13H20O2 — CID 688051

IUPAC[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CC)C1
InChIInChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m0/s1
InChIKeyDFVXNZOMAOGTBL-RYUDHWBXSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate

[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate (PubChem CID 688051) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate.

Molecular Properties

Compound Name[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate
PubChem CID688051
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CC)C1
InChIInChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m0/s1
InChIKeyDFVXNZOMAOGTBL-RYUDHWBXSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate?
The IUPAC name of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate (CID 688051) is [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate.
What is the SMILES notation for [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate?
The canonical SMILES for [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate is C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CC)C1.
What is the InChIKey of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate?
The InChIKey is DFVXNZOMAOGTBL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3/t11-,12-/m0/s1.
What are the key properties of [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate?
[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] propanoate is sourced from PubChem (CID 688051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).