6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate

C18H37NO4 — CID 138538334

IUPAC6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
SMILESCC(C)CCN(CCCCO)CCC(=O)OCCCCCCO
InChIInChI=1S/C18H37NO4/c1-17(2)9-12-19(11-5-7-15-21)13-10-18(22)23-16-8-4-3-6-14-20/h17,20-21H,3-16H2,1-2H3
InChIKeyKUVPHUDZFQOKLV-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.59
Rot. Bonds16

About 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate

6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate (PubChem CID 138538334) has the molecular formula C18H37NO4 and a molecular weight of 331.50 g/mol. Its IUPAC name is 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate.

Molecular Properties

Compound Name6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
PubChem CID138538334
Molecular FormulaC18H37NO4
Molecular Weight331.50 g/mol
Exact Mass331.27
IUPAC Name6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
SMILESCC(C)CCN(CCCCO)CCC(=O)OCCCCCCO
InChIInChI=1S/C18H37NO4/c1-17(2)9-12-19(11-5-7-15-21)13-10-18(22)23-16-8-4-3-6-14-20/h17,20-21H,3-16H2,1-2H3
InChIKeyKUVPHUDZFQOKLV-UHFFFAOYSA-N
XLogP2.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537
6-hydroxyhexyl 4-methylpentanoate
CID 87401580
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
5-hydroxypentyl 5-methylhexanoate
CID 87401154
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate
CID 153489703
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
3-hydroxypropyl 4-methylpentanoate
CID 87401837

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate?
The IUPAC name of 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate (CID 138538334) is 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate.
What is the SMILES notation for 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate?
The canonical SMILES for 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate is CC(C)CCN(CCCCO)CCC(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate?
The InChIKey is KUVPHUDZFQOKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4/c1-17(2)9-12-19(11-5-7-15-21)13-10-18(22)23-16-8-4-3-6-14-20/h17,20-21H,3-16H2,1-2H3.
What are the key properties of 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate?
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate has a molecular weight of 331.50 g/mol, XLogP of 2.59, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate is sourced from PubChem (CID 138538334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).