(E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one

C22H40O3 — CID 134302340

IUPAC(E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one
SMILESCCCCCCCCCC(=O)/C=C(\C)OC(C(=O)C(C)C)C(C)(C)C
InChIInChI=1S/C22H40O3/c1-8-9-10-11-12-13-14-15-19(23)16-18(4)25-21(22(5,6)7)20(24)17(2)3/h16-17,21H,8-15H2,1-7H3/b18-16+
InChIKeyQUBNHCIDKJRLOS-FBMGVBCBSA-N
MW352.56 g/mol
LogP6.26
Rot. Bonds13

About (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one

(E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one (PubChem CID 134302340) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one.

Molecular Properties

Compound Name(E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one
PubChem CID134302340
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one
SMILESCCCCCCCCCC(=O)/C=C(\C)OC(C(=O)C(C)C)C(C)(C)C
InChIInChI=1S/C22H40O3/c1-8-9-10-11-12-13-14-15-19(23)16-18(4)25-21(22(5,6)7)20(24)17(2)3/h16-17,21H,8-15H2,1-7H3/b18-16+
InChIKeyQUBNHCIDKJRLOS-FBMGVBCBSA-N
XLogP6.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one?
The IUPAC name of (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one (CID 134302340) is (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one.
What is the SMILES notation for (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one?
The canonical SMILES for (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one is CCCCCCCCCC(=O)/C=C(\C)OC(C(=O)C(C)C)C(C)(C)C.
What is the InChIKey of (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one?
The InChIKey is QUBNHCIDKJRLOS-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H40O3/c1-8-9-10-11-12-13-14-15-19(23)16-18(4)25-21(22(5,6)7)20(24)17(2)3/h16-17,21H,8-15H2,1-7H3/b18-16+.
What are the key properties of (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one?
(E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one has a molecular weight of 352.56 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,2,5-trimethyl-4-oxohexan-3-yl)oxytridec-2-en-4-one is sourced from PubChem (CID 134302340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).