(E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione

C15H26O2 — CID 131974223

IUPAC(E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione
SMILESCCC(C)(C)C(=O)/C=C/C(=O)C(C)(CC)CC
InChIInChI=1S/C15H26O2/c1-7-14(4,5)12(16)10-11-13(17)15(6,8-2)9-3/h10-11H,7-9H2,1-6H3/b11-10+
InChIKeyNITACBFKVNLCQB-ZHACJKMWSA-N
MW238.37 g/mol
LogP3.94
Rot. Bonds7

About (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione

(E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione (PubChem CID 131974223) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione.

Molecular Properties

Compound Name(E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione
PubChem CID131974223
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione
SMILESCCC(C)(C)C(=O)/C=C/C(=O)C(C)(CC)CC
InChIInChI=1S/C15H26O2/c1-7-14(4,5)12(16)10-11-13(17)15(6,8-2)9-3/h10-11H,7-9H2,1-6H3/b11-10+
InChIKeyNITACBFKVNLCQB-ZHACJKMWSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione?
The IUPAC name of (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione (CID 131974223) is (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione.
What is the SMILES notation for (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione?
The canonical SMILES for (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione is CCC(C)(C)C(=O)/C=C/C(=O)C(C)(CC)CC.
What is the InChIKey of (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione?
The InChIKey is NITACBFKVNLCQB-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H26O2/c1-7-14(4,5)12(16)10-11-13(17)15(6,8-2)9-3/h10-11H,7-9H2,1-6H3/b11-10+.
What are the key properties of (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione?
(E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione has a molecular weight of 238.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-3,8,8-trimethyldec-5-ene-4,7-dione is sourced from PubChem (CID 131974223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).