(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid

C13H18O3 — CID 102392903

IUPAC(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CC[C@@H]1[C@H]2CC(C(C)=O)[C@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C13H18O3/c1-3-4-9-8-5-10(7(2)14)11(6-8)12(9)13(15)16/h3,8-12H,1,4-6H2,2H3,(H,15,16)/t8-,9+,10?,11-,12+/m0/s1
InChIKeyPVCUDURSWWBMHW-JQYRIEHKSA-N
MW222.28 g/mol
LogP2.12
Rot. Bonds4

About (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 102392903) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID102392903
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CC[C@@H]1[C@H]2CC(C(C)=O)[C@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C13H18O3/c1-3-4-9-8-5-10(7(2)14)11(6-8)12(9)13(15)16/h3,8-12H,1,4-6H2,2H3,(H,15,16)/t8-,9+,10?,11-,12+/m0/s1
InChIKeyPVCUDURSWWBMHW-JQYRIEHKSA-N
XLogP2.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
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,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 102392903) is (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid is C=CC[C@@H]1[C@H]2CC(C(C)=O)[C@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PVCUDURSWWBMHW-JQYRIEHKSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-9-8-5-10(7(2)14)11(6-8)12(9)13(15)16/h3,8-12H,1,4-6H2,2H3,(H,15,16)/t8-,9+,10?,11-,12+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 102392903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).