acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene

C13H28O5 — CID 173042209

IUPACacetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene
SMILESC=CC.CC(=O)CC(C)(C)O.CC(=O)O.COC
InChIInChI=1S/C6H12O2.C3H6.C2H4O2.C2H6O/c1-5(7)4-6(2,3)8;1-3-2;1-2(3)4;1-3-2/h8H,4H2,1-3H3;3H,1H2,2H3;1H3,(H,3,4);1-2H3
InChIKeyZKNHICZMXNVATP-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.28
Rot. Bonds2

About acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene

acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene (PubChem CID 173042209) has the molecular formula C13H28O5 and a molecular weight of 264.36 g/mol. Its IUPAC name is acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene.

Molecular Properties

Compound Nameacetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene
PubChem CID173042209
Molecular FormulaC13H28O5
Molecular Weight264.36 g/mol
Exact Mass264.19
IUPAC Nameacetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene
SMILESC=CC.CC(=O)CC(C)(C)O.CC(=O)O.COC
InChIInChI=1S/C6H12O2.C3H6.C2H4O2.C2H6O/c1-5(7)4-6(2,3)8;1-3-2;1-2(3)4;1-3-2/h8H,4H2,1-3H3;3H,1H2,2H3;1H3,(H,3,4);1-2H3
InChIKeyZKNHICZMXNVATP-UHFFFAOYSA-N
XLogP2.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803
4-hydroxy-4-methylpentan-2-one
CID 87257073
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
ethyl acetate;4-hydroxy-4-methylpentan-2-one
CID 121334075
acetic acid;carbonic acid;prop-1-ene
CID 87718804
acetic acid;ethoxyethane;prop-1-ene
CID 87985609
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
propane;propan-2-one;prop-1-ene
CID 160807834
benzene;propan-2-one;prop-1-ene
CID 90994194
methoxymethane;prop-2-enoic acid
CID 22665045
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene?
The IUPAC name of acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene (CID 173042209) is acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene.
What is the SMILES notation for acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene?
The canonical SMILES for acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene is C=CC.CC(=O)CC(C)(C)O.CC(=O)O.COC.
What is the InChIKey of acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene?
The InChIKey is ZKNHICZMXNVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H6.C2H4O2.C2H6O/c1-5(7)4-6(2,3)8;1-3-2;1-2(3)4;1-3-2/h8H,4H2,1-3H3;3H,1H2,2H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene?
acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene has a molecular weight of 264.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-hydroxy-4-methylpentan-2-one;methoxymethane;prop-1-ene is sourced from PubChem (CID 173042209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).