2-(2-heptoxypropoxy)propyl acetate

C15H30O4 — CID 155100621

IUPAC2-(2-heptoxypropoxy)propyl acetate
SMILESCCCCCCCOC(C)COC(C)COC(C)=O
InChIInChI=1S/C15H30O4/c1-5-6-7-8-9-10-17-13(2)11-18-14(3)12-19-15(4)16/h13-14H,5-12H2,1-4H3
InChIKeyXOCTUFAUZKQAGL-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.33
Rot. Bonds12

About 2-(2-heptoxypropoxy)propyl acetate

2-(2-heptoxypropoxy)propyl acetate (PubChem CID 155100621) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-(2-heptoxypropoxy)propyl acetate.

Molecular Properties

Compound Name2-(2-heptoxypropoxy)propyl acetate
PubChem CID155100621
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name2-(2-heptoxypropoxy)propyl acetate
SMILESCCCCCCCOC(C)COC(C)COC(C)=O
InChIInChI=1S/C15H30O4/c1-5-6-7-8-9-10-17-13(2)11-18-14(3)12-19-15(4)16/h13-14H,5-12H2,1-4H3
InChIKeyXOCTUFAUZKQAGL-UHFFFAOYSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-heptoxypropoxy)propyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-butoxypropoxy)propyl acetate;prop-1-ene
CID 157070456
2-(2-butoxypropoxy)propyl octadecanoate
CID 87698050
2-tetradecoxypropyl tetradecanoate
CID 170841381
2-[2-[2-[2-(2-decoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 139973297
2-[2-[2-[2-(2-octadecoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 11478535
2-(2-heptoxypropoxy)propan-1-ol
CID 90302123
2-[2-(2-tetradecoxypropoxy)propoxy]propan-1-ol
CID 11234638
2-[2-(2-hexoxypropoxy)propoxy]propan-1-ol
CID 87247027
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 140766817
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 57074955

Frequently Asked Questions

What is the IUPAC name of 2-(2-heptoxypropoxy)propyl acetate?
The IUPAC name of 2-(2-heptoxypropoxy)propyl acetate (CID 155100621) is 2-(2-heptoxypropoxy)propyl acetate.
What is the SMILES notation for 2-(2-heptoxypropoxy)propyl acetate?
The canonical SMILES for 2-(2-heptoxypropoxy)propyl acetate is CCCCCCCOC(C)COC(C)COC(C)=O.
What is the InChIKey of 2-(2-heptoxypropoxy)propyl acetate?
The InChIKey is XOCTUFAUZKQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-5-6-7-8-9-10-17-13(2)11-18-14(3)12-19-15(4)16/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-(2-heptoxypropoxy)propyl acetate?
2-(2-heptoxypropoxy)propyl acetate has a molecular weight of 274.40 g/mol, XLogP of 3.33, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptoxypropoxy)propyl acetate is sourced from PubChem (CID 155100621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).