10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one

C26H50O4 — CID 161101050

IUPAC10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one
SMILESCCC(=O)/C=C/CCCCCOC(C)C.CCC(=O)CCCCCCCOC(C)C
InChIInChI=1S/C13H26O2.C13H24O2/c2*1-4-13(14)10-8-6-5-7-9-11-15-12(2)3/h12H,4-11H2,1-3H3;8,10,12H,4-7,9,11H2,1-3H3/b;10-8+
InChIKeyUIKRWUONGHZDEN-GIJXAKAHSA-N
MW426.68 g/mol
LogP7.24
Rot. Bonds19

About 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one

10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one (PubChem CID 161101050) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one.

Molecular Properties

Compound Name10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one
PubChem CID161101050
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one
SMILESCCC(=O)/C=C/CCCCCOC(C)C.CCC(=O)CCCCCCCOC(C)C
InChIInChI=1S/C13H26O2.C13H24O2/c2*1-4-13(14)10-8-6-5-7-9-11-15-12(2)3/h12H,4-11H2,1-3H3;8,10,12H,4-7,9,11H2,1-3H3/b;10-8+
InChIKeyUIKRWUONGHZDEN-GIJXAKAHSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one?
The IUPAC name of 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one (CID 161101050) is 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one.
What is the SMILES notation for 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one?
The canonical SMILES for 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one is CCC(=O)/C=C/CCCCCOC(C)C.CCC(=O)CCCCCCCOC(C)C.
What is the InChIKey of 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one?
The InChIKey is UIKRWUONGHZDEN-GIJXAKAHSA-N. The full InChI is InChI=1S/C13H26O2.C13H24O2/c2*1-4-13(14)10-8-6-5-7-9-11-15-12(2)3/h12H,4-11H2,1-3H3;8,10,12H,4-7,9,11H2,1-3H3/b;10-8+.
What are the key properties of 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one?
10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one has a molecular weight of 426.68 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yloxydecan-3-one;(E)-10-propan-2-yloxydec-4-en-3-one is sourced from PubChem (CID 161101050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).