(4S)-3,3,4-trimethyloxepane-2,7-dione

C9H14O3 — CID 98059867

IUPAC(4S)-3,3,4-trimethyloxepane-2,7-dione
SMILESC[C@H]1CCC(=O)OC(=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-6-4-5-7(10)12-8(11)9(6,2)3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyVBDYRRJQXUOMHF-LURJTMIESA-N
MW170.21 g/mol
LogP1.51
Rot. Bonds

About (4S)-3,3,4-trimethyloxepane-2,7-dione

(4S)-3,3,4-trimethyloxepane-2,7-dione (PubChem CID 98059867) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S)-3,3,4-trimethyloxepane-2,7-dione.

Molecular Properties

Compound Name(4S)-3,3,4-trimethyloxepane-2,7-dione
PubChem CID98059867
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S)-3,3,4-trimethyloxepane-2,7-dione
SMILESC[C@H]1CCC(=O)OC(=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-6-4-5-7(10)12-8(11)9(6,2)3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyVBDYRRJQXUOMHF-LURJTMIESA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3,4-trimethyloxepane-2,7-dione?
The IUPAC name of (4S)-3,3,4-trimethyloxepane-2,7-dione (CID 98059867) is (4S)-3,3,4-trimethyloxepane-2,7-dione.
What is the SMILES notation for (4S)-3,3,4-trimethyloxepane-2,7-dione?
The canonical SMILES for (4S)-3,3,4-trimethyloxepane-2,7-dione is C[C@H]1CCC(=O)OC(=O)C1(C)C.
What is the InChIKey of (4S)-3,3,4-trimethyloxepane-2,7-dione?
The InChIKey is VBDYRRJQXUOMHF-LURJTMIESA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-5-7(10)12-8(11)9(6,2)3/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (4S)-3,3,4-trimethyloxepane-2,7-dione?
(4S)-3,3,4-trimethyloxepane-2,7-dione has a molecular weight of 170.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3,4-trimethyloxepane-2,7-dione is sourced from PubChem (CID 98059867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).