1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one

C9H16O2 — CID 105083103

IUPAC1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one
SMILESC=CCC(=O)COC(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-8(10)7-11-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyJYZXPWLKAOPINX-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one

1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one (PubChem CID 105083103) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one
PubChem CID105083103
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one
SMILESC=CCC(=O)COC(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-8(10)7-11-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyJYZXPWLKAOPINX-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 57241276
2-[(2-methylpropan-2-yl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 112604821
nona-1,8-diene-4,6-dione
CID 88861984
ethyl 5-[(2-methylpropan-2-yl)oxy]-4-oxopentanoate
CID 103484901
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804
6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one
CID 105125614
N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 12636379
1-phenoxypent-4-en-2-one
CID 62716371
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
CID 150717548
(213C)pent-4-en-2-one
CID 173180315

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one (CID 105083103) is 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one is C=CCC(=O)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one?
The InChIKey is JYZXPWLKAOPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-8(10)7-11-9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one?
1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one is sourced from PubChem (CID 105083103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).