1-(hydroxymethoxy)but-3-en-2-one;methane

C9H24O3 — CID 159002553

IUPAC1-(hydroxymethoxy)but-3-en-2-one;methane
SMILESC.C.C.C.C=CC(=O)COCO
InChIInChI=1S/C5H8O3.4CH4/c1-2-5(7)3-8-4-6;;;;/h2,6H,1,3-4H2;4*1H4
InChIKeyJRMZDCAENFGJHL-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.25
Rot. Bonds4

About 1-(hydroxymethoxy)but-3-en-2-one;methane

1-(hydroxymethoxy)but-3-en-2-one;methane (PubChem CID 159002553) has the molecular formula C9H24O3 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(hydroxymethoxy)but-3-en-2-one;methane.

Molecular Properties

Compound Name1-(hydroxymethoxy)but-3-en-2-one;methane
PubChem CID159002553
Molecular FormulaC9H24O3
Molecular Weight180.29 g/mol
Exact Mass180.17
IUPAC Name1-(hydroxymethoxy)but-3-en-2-one;methane
SMILESC.C.C.C.C=CC(=O)COCO
InChIInChI=1S/C5H8O3.4CH4/c1-2-5(7)3-8-4-6;;;;/h2,6H,1,3-4H2;4*1H4
InChIKeyJRMZDCAENFGJHL-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;2-oxobut-3-enyl prop-2-enoate
CID 161424995
6-(2-oxobut-3-enoxy)hex-1-en-3-one
CID 147998253
1-propan-2-yloxybut-3-en-2-one
CID 105110955
[2-[[2-(2-oxobut-3-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)-3-[2-[2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]ethoxy]ethoxy]propyl] prop-2-enoate
CID 170037263
hydroxymethoxymethanol;methane
CID 157392016
6-(hydroxymethoxy)hexyl prop-2-enoate
CID 130426274
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
3,3,3-trifluoro-2-[2-(2-oxobut-3-enoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549837
1-[3-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]propoxy]but-3-en-2-one
CID 140777508
1-[4-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]butoxy]but-3-en-2-one
CID 140777511
2-(2-hydroxyethoxy)ethanol;hexakis(prop-2-enoic acid)
CID 161223084
tris(2-(2-hydroxyethoxy)ethanol);prop-2-enoic acid
CID 173161681

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethoxy)but-3-en-2-one;methane?
The IUPAC name of 1-(hydroxymethoxy)but-3-en-2-one;methane (CID 159002553) is 1-(hydroxymethoxy)but-3-en-2-one;methane.
What is the SMILES notation for 1-(hydroxymethoxy)but-3-en-2-one;methane?
The canonical SMILES for 1-(hydroxymethoxy)but-3-en-2-one;methane is C.C.C.C.C=CC(=O)COCO.
What is the InChIKey of 1-(hydroxymethoxy)but-3-en-2-one;methane?
The InChIKey is JRMZDCAENFGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.4CH4/c1-2-5(7)3-8-4-6;;;;/h2,6H,1,3-4H2;4*1H4.
What are the key properties of 1-(hydroxymethoxy)but-3-en-2-one;methane?
1-(hydroxymethoxy)but-3-en-2-one;methane has a molecular weight of 180.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethoxy)but-3-en-2-one;methane is sourced from PubChem (CID 159002553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).