4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate

C16H29NO4 — CID 71382780

IUPAC4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate
SMILESCCCCCCCC(=O)OCC#CCN(CCO)CCO
InChIInChI=1S/C16H29NO4/c1-2-3-4-5-6-9-16(20)21-15-8-7-10-17(11-13-18)12-14-19/h18-19H,2-6,9-15H2,1H3
InChIKeyAPRYDQAHEMKUEP-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.18
Rot. Bonds12

About 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate

4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate (PubChem CID 71382780) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate
PubChem CID71382780
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate
SMILESCCCCCCCC(=O)OCC#CCN(CCO)CCO
InChIInChI=1S/C16H29NO4/c1-2-3-4-5-6-9-16(20)21-15-8-7-10-17(11-13-18)12-14-19/h18-19H,2-6,9-15H2,1H3
InChIKeyAPRYDQAHEMKUEP-UHFFFAOYSA-N
XLogP1.18
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hex-2-ynyl octanoate
CID 175943917
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
hept-2-ynyl hexanoate
CID 175496353
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583
3-octanoyloxyprop-2-ynyl octanoate
CID 88686689
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
dec-2-ynyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 169281361
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
non-2-ynyl 8-(2-hydroxyethylamino)octanoate
CID 164552768
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate (CID 71382780) is 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate is CCCCCCCC(=O)OCC#CCN(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate?
The InChIKey is APRYDQAHEMKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-2-3-4-5-6-9-16(20)21-15-8-7-10-17(11-13-18)12-14-19/h18-19H,2-6,9-15H2,1H3.
What are the key properties of 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate?
4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate has a molecular weight of 299.41 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate is sourced from PubChem (CID 71382780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).