5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one

C9H16O4 — CID 21020032

IUPAC5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCC(O)COC
InChIInChI=1S/C9H16O4/c1-3-8(10)4-5-13-7-9(11)6-12-2/h3,9,11H,1,4-7H2,2H3
InChIKeyBRUVNCDAZCLRJF-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.16
Rot. Bonds8

About 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one

5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one (PubChem CID 21020032) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one.

Molecular Properties

Compound Name5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one
PubChem CID21020032
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one
SMILESC=CC(=O)CCOCC(O)COC
InChIInChI=1S/C9H16O4/c1-3-8(10)4-5-13-7-9(11)6-12-2/h3,9,11H,1,4-7H2,2H3
InChIKeyBRUVNCDAZCLRJF-UHFFFAOYSA-N
XLogP0.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2,3-Bis(3-oxopent-4-enoxy)propoxy]pent-1-en-3-one
CID 20793325
5-[2-[2-(3-Oxopent-4-enoxy)propoxy]propoxy]pent-1-en-3-one
CID 23458972
5-(2-Hydroxyethoxy)pent-1-en-3-one
CID 87753388
4-Hydroxy-5-(2-hydroxy-3-oxopent-4-enoxy)pent-1-en-3-one
CID 88194928
5-Hydroxy-6-(2-hydroxy-4-oxohex-5-enoxy)hex-1-en-3-one
CID 88711493
5-[2,3-Bis(2-hydroxy-3-oxopent-4-enoxy)propoxy]-4-hydroxypent-1-en-3-one
CID 118039335
4-Hydroxy-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]pent-1-en-3-one
CID 139601413
4-Hydroxy-5-[2-(2-hydroxyethoxy)ethoxy]pent-1-en-3-one
CID 142665432
5-Hydroxy-6-(1-hydroxypropan-2-yloxy)hex-1-en-3-one
CID 160063607
Hex-1-en-3-one;2-(2-methoxypropoxy)propan-1-ol
CID 160308195
5-(2,3-Dihydroxypropoxy)-4-hydroxypent-1-en-3-one
CID 174362983

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one?
The IUPAC name of 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one (CID 21020032) is 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one.
What is the SMILES notation for 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one?
The canonical SMILES for 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one is C=CC(=O)CCOCC(O)COC.
What is the InChIKey of 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one?
The InChIKey is BRUVNCDAZCLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-8(10)4-5-13-7-9(11)6-12-2/h3,9,11H,1,4-7H2,2H3.
What are the key properties of 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one?
5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one has a molecular weight of 188.22 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methoxypropoxy)pent-1-en-3-one is sourced from PubChem (CID 21020032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).