6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one

C22H38O7 — CID 142135795

IUPAC6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one
SMILESCCCC1(O)CC(=O)OC(CCOCCCOCCC2CC(CC)CC(=O)O2)C1
InChIInChI=1S/C22H38O7/c1-3-8-22(25)15-19(29-21(24)16-22)7-12-27-10-5-9-26-11-6-18-13-17(4-2)14-20(23)28-18/h17-19,25H,3-16H2,1-2H3
InChIKeyNJBVGIKDDDMHKH-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.16
Rot. Bonds13

About 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one

6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one (PubChem CID 142135795) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one.

Molecular Properties

Compound Name6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one
PubChem CID142135795
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one
SMILESCCCC1(O)CC(=O)OC(CCOCCCOCCC2CC(CC)CC(=O)O2)C1
InChIInChI=1S/C22H38O7/c1-3-8-22(25)15-19(29-21(24)16-22)7-12-27-10-5-9-26-11-6-18-13-17(4-2)14-20(23)28-18/h17-19,25H,3-16H2,1-2H3
InChIKeyNJBVGIKDDDMHKH-UHFFFAOYSA-N
XLogP3.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one with MolForge

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
methyl (3S,5R)-3,5-dihydroxy-3,5-dimethylhenicosanoate
CID 49831453
alpha-Carboxy-delta-decalactone
CID 131751112
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 122178740
(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 122178741
Penicitide A
CID 139587362
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
alpha-Carboxy-delta-nonalactone
CID 131751116
8-Deoxylankolide
CID 9980136
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one?
The IUPAC name of 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one (CID 142135795) is 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one.
What is the SMILES notation for 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one?
The canonical SMILES for 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one is CCCC1(O)CC(=O)OC(CCOCCCOCCC2CC(CC)CC(=O)O2)C1.
What is the InChIKey of 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one?
The InChIKey is NJBVGIKDDDMHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-3-8-22(25)15-19(29-21(24)16-22)7-12-27-10-5-9-26-11-6-18-13-17(4-2)14-20(23)28-18/h17-19,25H,3-16H2,1-2H3.
What are the key properties of 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one?
6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one has a molecular weight of 414.54 g/mol, XLogP of 3.16, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[2-(4-ethyl-6-oxooxan-2-yl)ethoxy]propoxy]ethyl]-4-hydroxy-4-propyloxan-2-one is sourced from PubChem (CID 142135795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).