[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate

C21H37NO6 — CID 168884963

IUPAC[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate
SMILESO=CCCCNCCCC(=O)OC(CO)COC(=O)CCCC1CCCCC1
InChIInChI=1S/C21H37NO6/c23-15-5-4-13-22-14-7-12-21(26)28-19(16-24)17-27-20(25)11-6-10-18-8-2-1-3-9-18/h15,18-19,22,24H,1-14,16-17H2
InChIKeyKLQOJGBGNVEMEE-UHFFFAOYSA-N
MW399.53 g/mol
LogP2.53
Rot. Bonds16

About [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate

[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate (PubChem CID 168884963) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate
PubChem CID168884963
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate
SMILESO=CCCCNCCCC(=O)OC(CO)COC(=O)CCCC1CCCCC1
InChIInChI=1S/C21H37NO6/c23-15-5-4-13-22-14-7-12-21(26)28-19(16-24)17-27-20(25)11-6-10-18-8-2-1-3-9-18/h15,18-19,22,24H,1-14,16-17H2
InChIKeyKLQOJGBGNVEMEE-UHFFFAOYSA-N
XLogP2.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2-(9-oxononanoyloxy)propyl] heptadecanoate
CID 88898817
[2-[4-[[4-[1,3-bis[(3-cyclohexyl-2-methylpropanoyl)oxy]propan-2-yloxy]-4-oxobutyl]amino]-1-hydroxybutoxy]-3-(3-cyclohexyl-2-methylpropanoyl)oxypropyl] 3-cyclohexyl-2-methylpropanoate
CID 168884681
(1-hydroxy-3-propanoyloxypropan-2-yl) 3-(3-oxopropylamino)propanoate
CID 168884911
(3-hydroxy-2-undec-10-enoyloxypropyl) undec-10-enoate
CID 13365715
6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid
CID 91057967
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
CID 56936322
(1-decanoyloxy-3-hydroxypropan-2-yl) pentadecanoate
CID 138302526
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134775339
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate
CID 131802701
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] heptadecanoate
CID 5288550
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206
(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate
CID 138258727

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate?
The IUPAC name of [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate (CID 168884963) is [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate?
The canonical SMILES for [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate is O=CCCCNCCCC(=O)OC(CO)COC(=O)CCCC1CCCCC1.
What is the InChIKey of [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate?
The InChIKey is KLQOJGBGNVEMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO6/c23-15-5-4-13-22-14-7-12-21(26)28-19(16-24)17-27-20(25)11-6-10-18-8-2-1-3-9-18/h15,18-19,22,24H,1-14,16-17H2.
What are the key properties of [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate?
[3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate has a molecular weight of 399.53 g/mol, XLogP of 2.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[4-(4-oxobutylamino)butanoyloxy]propyl] 4-cyclohexylbutanoate is sourced from PubChem (CID 168884963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).