2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate

C19H37NO3 — CID 102116794

IUPAC2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(CCCCCCC)CC(O)CCCC
InChIInChI=1S/C19H37NO3/c1-4-7-9-10-11-14-20(17-18(21)13-8-5-2)15-16-23-19(22)12-6-3/h6,12,18,21H,4-5,7-11,13-17H2,1-3H3/b12-6+
InChIKeyNUFOZBPDGMHFIA-WUXMJOGZSA-N
MW327.51 g/mol
LogP3.93
Rot. Bonds15

About 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate

2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate (PubChem CID 102116794) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
PubChem CID102116794
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Name2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(CCCCCCC)CC(O)CCCC
InChIInChI=1S/C19H37NO3/c1-4-7-9-10-11-14-20(17-18(21)13-8-5-2)15-16-23-19(22)12-6-3/h6,12,18,21H,4-5,7-11,13-17H2,1-3H3/b12-6+
InChIKeyNUFOZBPDGMHFIA-WUXMJOGZSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxyhexyl(pentyl)amino]ethyl (E)-but-2-enoate
CID 102116780
2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
CID 102116772
2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
CID 102116758
dodecyl (E)-but-2-enoate
CID 5462914
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
CID 88529563
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
CID 155177519

Frequently Asked Questions

What is the IUPAC name of 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate (CID 102116794) is 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCN(CCCCCCC)CC(O)CCCC.
What is the InChIKey of 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate?
The InChIKey is NUFOZBPDGMHFIA-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H37NO3/c1-4-7-9-10-11-14-20(17-18(21)13-8-5-2)15-16-23-19(22)12-6-3/h6,12,18,21H,4-5,7-11,13-17H2,1-3H3/b12-6+.
What are the key properties of 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate?
2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate has a molecular weight of 327.51 g/mol, XLogP of 3.93, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate is sourced from PubChem (CID 102116794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).