2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one

C20H26O5 — CID 10308881

IUPAC2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
SMILESCCCc1ccccc1OCCCCCOc1coc(CO)cc1=O
InChIInChI=1S/C20H26O5/c1-2-8-16-9-4-5-10-19(16)23-11-6-3-7-12-24-20-15-25-17(14-21)13-18(20)22/h4-5,9-10,13,15,21H,2-3,6-8,11-12,14H2,1H3
InChIKeyVMBYIYRGGXCVOP-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.71
Rot. Bonds11

About 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one

2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one (PubChem CID 10308881) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
PubChem CID10308881
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
SMILESCCCc1ccccc1OCCCCCOc1coc(CO)cc1=O
InChIInChI=1S/C20H26O5/c1-2-8-16-9-4-5-10-19(16)23-11-6-3-7-12-24-20-15-25-17(14-21)13-18(20)22/h4-5,9-10,13,15,21H,2-3,6-8,11-12,14H2,1H3
InChIKeyVMBYIYRGGXCVOP-UHFFFAOYSA-N
XLogP3.71
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193473
(2-octoxyphenyl)methanol
CID 43128604
2-(chloromethyl)-5-heptoxypyran-4-one
CID 82063996
2-(2-pentoxyphenyl)ethanol
CID 91657515
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171
5-(2-ethylphenoxy)pentan-1-ol
CID 62228052
1-ethyl-2-heptoxybenzene
CID 22723794

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one (CID 10308881) is 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one is CCCc1ccccc1OCCCCCOc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one?
The InChIKey is VMBYIYRGGXCVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-2-8-16-9-4-5-10-19(16)23-11-6-3-7-12-24-20-15-25-17(14-21)13-18(20)22/h4-5,9-10,13,15,21H,2-3,6-8,11-12,14H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one?
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one has a molecular weight of 346.42 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one is sourced from PubChem (CID 10308881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).