(2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate

C14H24O4 — CID 13449390

IUPAC(2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate
SMILESCCCCCC1(C)OCC(=O)CCC1OC(C)=O
InChIInChI=1S/C14H24O4/c1-4-5-6-9-14(3)13(18-11(2)15)8-7-12(16)10-17-14/h13H,4-10H2,1-3H3
InChIKeyZIGGSFHDXRITBI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.64
Rot. Bonds5

About (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate

(2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate (PubChem CID 13449390) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate
PubChem CID13449390
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate
SMILESCCCCCC1(C)OCC(=O)CCC1OC(C)=O
InChIInChI=1S/C14H24O4/c1-4-5-6-9-14(3)13(18-11(2)15)8-7-12(16)10-17-14/h13H,4-10H2,1-3H3
InChIKeyZIGGSFHDXRITBI-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate?
The IUPAC name of (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate (CID 13449390) is (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate.
What is the SMILES notation for (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate?
The canonical SMILES for (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate is CCCCCC1(C)OCC(=O)CCC1OC(C)=O.
What is the InChIKey of (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate?
The InChIKey is ZIGGSFHDXRITBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-9-14(3)13(18-11(2)15)8-7-12(16)10-17-14/h13H,4-10H2,1-3H3.
What are the key properties of (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate?
(2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate has a molecular weight of 256.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxo-2-pentyloxepan-3-yl) acetate is sourced from PubChem (CID 13449390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).