(5S)-5-prop-2-enylcycloheptane-1,4-dione

C10H14O2 — CID 16724096

IUPAC(5S)-5-prop-2-enylcycloheptane-1,4-dione
SMILESC=CC[C@@H]1CCC(=O)CCC1=O
InChIInChI=1S/C10H14O2/c1-2-3-8-4-5-9(11)6-7-10(8)12/h2,8H,1,3-7H2/t8-/m1/s1
InChIKeyWTHAUSZVUGITAU-MRVPVSSYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds2

About (5S)-5-prop-2-enylcycloheptane-1,4-dione

(5S)-5-prop-2-enylcycloheptane-1,4-dione (PubChem CID 16724096) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (5S)-5-prop-2-enylcycloheptane-1,4-dione.

Molecular Properties

Compound Name(5S)-5-prop-2-enylcycloheptane-1,4-dione
PubChem CID16724096
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(5S)-5-prop-2-enylcycloheptane-1,4-dione
SMILESC=CC[C@@H]1CCC(=O)CCC1=O
InChIInChI=1S/C10H14O2/c1-2-3-8-4-5-9(11)6-7-10(8)12/h2,8H,1,3-7H2/t8-/m1/s1
InChIKeyWTHAUSZVUGITAU-MRVPVSSYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
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 (5S)-5-prop-2-enylcycloheptane-1,4-dione?
The IUPAC name of (5S)-5-prop-2-enylcycloheptane-1,4-dione (CID 16724096) is (5S)-5-prop-2-enylcycloheptane-1,4-dione.
What is the SMILES notation for (5S)-5-prop-2-enylcycloheptane-1,4-dione?
The canonical SMILES for (5S)-5-prop-2-enylcycloheptane-1,4-dione is C=CC[C@@H]1CCC(=O)CCC1=O.
What is the InChIKey of (5S)-5-prop-2-enylcycloheptane-1,4-dione?
The InChIKey is WTHAUSZVUGITAU-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-8-4-5-9(11)6-7-10(8)12/h2,8H,1,3-7H2/t8-/m1/s1.
What are the key properties of (5S)-5-prop-2-enylcycloheptane-1,4-dione?
(5S)-5-prop-2-enylcycloheptane-1,4-dione has a molecular weight of 166.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-prop-2-enylcycloheptane-1,4-dione is sourced from PubChem (CID 16724096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).