4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate

C18H34O5 — CID 123342274

IUPAC4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate
SMILESCCC(CC)OCCCCOC(=O)CCC(=O)C(O)(CC)CC
InChIInChI=1S/C18H34O5/c1-5-15(6-2)22-13-9-10-14-23-17(20)12-11-16(19)18(21,7-3)8-4/h15,21H,5-14H2,1-4H3
InChIKeyFGNFQUJGAISBDK-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.42
Rot. Bonds14

About 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate

4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate (PubChem CID 123342274) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate.

Molecular Properties

Compound Name4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate
PubChem CID123342274
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate
SMILESCCC(CC)OCCCCOC(=O)CCC(=O)C(O)(CC)CC
InChIInChI=1S/C18H34O5/c1-5-15(6-2)22-13-9-10-14-23-17(20)12-11-16(19)18(21,7-3)8-4/h15,21H,5-14H2,1-4H3
InChIKeyFGNFQUJGAISBDK-UHFFFAOYSA-N
XLogP3.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.42
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

4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
5-ethyl-5-hydroxy-1-methoxyheptan-4-one
CID 103446928
7-methoxy-7-methyl-6-oxo-3-[2-(6-pentan-3-yloxyhexanoyloxy)ethyl]octanoic acid
CID 88553170
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
nonyl 8-[4,4-dimethyl-2-(8-nonoxy-8-oxooctoxy)pentoxy]octanoate
CID 169059593
4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
CID 91702759
1-pentan-3-yloxy-6-prop-1-en-2-yloxyhexane
CID 88908375

Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate?
The IUPAC name of 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate (CID 123342274) is 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate.
What is the SMILES notation for 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate?
The canonical SMILES for 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate is CCC(CC)OCCCCOC(=O)CCC(=O)C(O)(CC)CC.
What is the InChIKey of 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate?
The InChIKey is FGNFQUJGAISBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-15(6-2)22-13-9-10-14-23-17(20)12-11-16(19)18(21,7-3)8-4/h15,21H,5-14H2,1-4H3.
What are the key properties of 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate?
4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate has a molecular weight of 330.47 g/mol, XLogP of 3.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yloxybutyl 5-ethyl-5-hydroxy-4-oxoheptanoate is sourced from PubChem (CID 123342274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).