(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one

C9H14O2 — CID 101348724

IUPAC(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one
SMILESC=CC(=O)/C=C/OC(C)(C)C
InChIInChI=1S/C9H14O2/c1-5-8(10)6-7-11-9(2,3)4/h5-7H,1H2,2-4H3/b7-6+
InChIKeyYNJNDVYQCSVYSB-VOTSOKGWSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one

(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one (PubChem CID 101348724) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one
PubChem CID101348724
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one
SMILESC=CC(=O)/C=C/OC(C)(C)C
InChIInChI=1S/C9H14O2/c1-5-8(10)6-7-11-9(2,3)4/h5-7H,1H2,2-4H3/b7-6+
InChIKeyYNJNDVYQCSVYSB-VOTSOKGWSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Buten-2-one, 4-methoxy-
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
4-(t-Butoxy)-1,1,1-trifluorobut-3-en-2-one
CID 86181399
(E)-4-ethoxy-1-fluorobut-3-en-2-one
CID 88882778
4-Methoxy-3-buten-2-one
CID 643837
(1E)-1-methoxypent-1-en-3-one
CID 10877086
4-Ethoxybut-3-EN-2-one
CID 12278950
1,6-Diethoxy-1,5-hexadiene-3,4-dione
CID 15212973
(1E,4E)-1,5-diethoxypenta-1,4-dien-3-one
CID 72740830
4-Ethoxy-1-fluorobut-3-en-2-one
CID 153999834
(E)-4-but-1-en-3-yn-2-yloxybut-3-en-2-one
CID 10975538
4-t-Butoxybut-3-en-2-one
CID 86008414

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one?
The IUPAC name of (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one (CID 101348724) is (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one.
What is the SMILES notation for (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one?
The canonical SMILES for (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one is C=CC(=O)/C=C/OC(C)(C)C.
What is the InChIKey of (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one?
The InChIKey is YNJNDVYQCSVYSB-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-8(10)6-7-11-9(2,3)4/h5-7H,1H2,2-4H3/b7-6+.
What are the key properties of (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one?
(1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-one is sourced from PubChem (CID 101348724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).