(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one

C14H24O4 — CID 159090855

IUPAC(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one
SMILESCC(=O)/C=C/OCC(C)(C)C.CO/C=C/C(C)=O
InChIInChI=1S/C9H16O2.C5H8O2/c1-8(10)5-6-11-7-9(2,3)4;1-5(6)3-4-7-2/h5-6H,7H2,1-4H3;3-4H,1-2H3/b6-5+;4-3+
InChIKeyKCARFUKJSOJLGR-YPXSKRLGSA-N
MW256.34 g/mol
LogP2.89
Rot. Bonds5

About (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one

(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one (PubChem CID 159090855) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one
PubChem CID159090855
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one
SMILESCC(=O)/C=C/OCC(C)(C)C.CO/C=C/C(C)=O
InChIInChI=1S/C9H16O2.C5H8O2/c1-8(10)5-6-11-7-9(2,3)4;1-5(6)3-4-7-2/h5-6H,7H2,1-4H3;3-4H,1-2H3/b6-5+;4-3+
InChIKeyKCARFUKJSOJLGR-YPXSKRLGSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-Methoxy-3-buten-2-one
CID 643837
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-t-Butoxybut-3-en-2-one
CID 86008414
(z)-Methoxyvinyl ketone
CID 129667727
(E)-4-[(E)-3-oxobut-1-enoxy]but-3-en-2-one
CID 168303566
(E)-4-butoxybut-3-en-2-one
CID 12402114
(E)-4-propoxybut-3-en-2-one
CID 12635995
4-Ethoxy-but-3-en-2-one
CID 15871655

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one?
The IUPAC name of (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one (CID 159090855) is (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one?
The canonical SMILES for (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one is CC(=O)/C=C/OCC(C)(C)C.CO/C=C/C(C)=O.
What is the InChIKey of (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one?
The InChIKey is KCARFUKJSOJLGR-YPXSKRLGSA-N. The full InChI is InChI=1S/C9H16O2.C5H8O2/c1-8(10)5-6-11-7-9(2,3)4;1-5(6)3-4-7-2/h5-6H,7H2,1-4H3;3-4H,1-2H3/b6-5+;4-3+.
What are the key properties of (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one?
(E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2-dimethylpropoxy)but-3-en-2-one;(E)-4-methoxybut-3-en-2-one is sourced from PubChem (CID 159090855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).