2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate

C15H29NO3 — CID 102116772

IUPAC2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(CCCC)CC(O)CCC
InChIInChI=1S/C15H29NO3/c1-4-7-10-16(13-14(17)8-5-2)11-12-19-15(18)9-6-3/h6,9,14,17H,4-5,7-8,10-13H2,1-3H3/b9-6+
InChIKeyBMLUPRIYXSEIKJ-RMKNXTFCSA-N
MW271.40 g/mol
LogP2.37
Rot. Bonds11

About 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate

2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate (PubChem CID 102116772) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
PubChem CID102116772
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(CCCC)CC(O)CCC
InChIInChI=1S/C15H29NO3/c1-4-7-10-16(13-14(17)8-5-2)11-12-19-15(18)9-6-3/h6,9,14,17H,4-5,7-8,10-13H2,1-3H3/b9-6+
InChIKeyBMLUPRIYXSEIKJ-RMKNXTFCSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
CID 102116794
2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
CID 102116758
2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate
CID 102116750
dodecyl (E)-but-2-enoate
CID 5462914
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
3-methylbutyl (Z)-but-2-enoate
CID 93481892
1-(dibutylamino)undecan-2-ol
CID 101275149
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
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
4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
CID 91698956

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate (CID 102116772) is 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCN(CCCC)CC(O)CCC.
What is the InChIKey of 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
The InChIKey is BMLUPRIYXSEIKJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-7-10-16(13-14(17)8-5-2)11-12-19-15(18)9-6-3/h6,9,14,17H,4-5,7-8,10-13H2,1-3H3/b9-6+.
What are the key properties of 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate has a molecular weight of 271.40 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate is sourced from PubChem (CID 102116772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).