3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate

C16H27NO5 — CID 176880471

IUPAC3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)OC(=O)/C=C/N(C)CCCCO
InChIInChI=1S/C16H27NO5/c1-4-7-15(19)21-13-9-14(2)22-16(20)8-11-17(3)10-5-6-12-18/h4,7-8,11,14,18H,5-6,9-10,12-13H2,1-3H3/b7-4+,11-8+
InChIKeyIOHAKWQXBHWXOO-VCABWLAWSA-N
MW313.39 g/mol
LogP1.65
Rot. Bonds11

About 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate

3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate (PubChem CID 176880471) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate
PubChem CID176880471
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCC(C)OC(=O)/C=C/N(C)CCCCO
InChIInChI=1S/C16H27NO5/c1-4-7-15(19)21-13-9-14(2)22-16(20)8-11-17(3)10-5-6-12-18/h4,7-8,11,14,18H,5-6,9-10,12-13H2,1-3H3/b7-4+,11-8+
InChIKeyIOHAKWQXBHWXOO-VCABWLAWSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate
CID 176880527
3-methylbutyl (Z)-but-2-enoate
CID 93481892
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698
3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
3-[(E)-3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880645
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate
CID 176734629
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
4-[ethyl(methyl)amino]butyl (E)-but-2-enoate
CID 87067638
(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
CID 174343988

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The IUPAC name of 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate (CID 176880471) is 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate.
What is the SMILES notation for 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The canonical SMILES for 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate is C/C=C/C(=O)OCCC(C)OC(=O)/C=C/N(C)CCCCO.
What is the InChIKey of 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
The InChIKey is IOHAKWQXBHWXOO-VCABWLAWSA-N. The full InChI is InChI=1S/C16H27NO5/c1-4-7-15(19)21-13-9-14(2)22-16(20)8-11-17(3)10-5-6-12-18/h4,7-8,11,14,18H,5-6,9-10,12-13H2,1-3H3/b7-4+,11-8+.
What are the key properties of 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate?
3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate has a molecular weight of 313.39 g/mol, XLogP of 1.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate is sourced from PubChem (CID 176880471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).