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

C16H27NO5S2 — CID 176880527

IUPAC2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCSSCCOC(=O)/C=C/N(C)CCCCO
InChIInChI=1S/C16H27NO5S2/c1-3-6-15(19)21-11-13-23-24-14-12-22-16(20)7-9-17(2)8-4-5-10-18/h3,6-7,9,18H,4-5,8,10-14H2,1-2H3/b6-3+,9-7+
InChIKeyILDCZEKXOVDVLC-PJVVBUPDSA-N
MW377.53 g/mol
LogP2.25
Rot. Bonds14

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

2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate (PubChem CID 176880527) has the molecular formula C16H27NO5S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate
PubChem CID176880527
Molecular FormulaC16H27NO5S2
Molecular Weight377.53 g/mol
Exact Mass377.13
IUPAC Name2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCSSCCOC(=O)/C=C/N(C)CCCCO
InChIInChI=1S/C16H27NO5S2/c1-3-6-15(19)21-11-13-23-24-14-12-22-16(20)7-9-17(2)8-4-5-10-18/h3,6-7,9,18H,4-5,8,10-14H2,1-2H3/b6-3+,9-7+
InChIKeyILDCZEKXOVDVLC-PJVVBUPDSA-N
XLogP2.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880471
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
4-[ethyl(methyl)amino]butyl (E)-but-2-enoate
CID 87067638
(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
CID 174343988
5-(diethylamino)pentyl (E)-but-2-enoate
CID 87067527
3-[2-hydroxyethyl(methyl)amino]prop-2-enoic acid
CID 79896673
dodecyl (E)-but-2-enoate
CID 5462914
bis[6-(dimethylamino)hexyl] (Z)-but-2-enedioate
CID 87123530
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
5-(dimethylamino)pentyl hexa-2,4-dienoate
CID 54421505
3-dimethoxysilylpropyl but-2-enoate
CID 123850161
but-2-enoic acid;octane-1,8-diol
CID 175483633

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate (CID 176880527) is 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCSSCCOC(=O)/C=C/N(C)CCCCO.
What is the InChIKey of 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate?
The InChIKey is ILDCZEKXOVDVLC-PJVVBUPDSA-N. The full InChI is InChI=1S/C16H27NO5S2/c1-3-6-15(19)21-11-13-23-24-14-12-22-16(20)7-9-17(2)8-4-5-10-18/h3,6-7,9,18H,4-5,8,10-14H2,1-2H3/b6-3+,9-7+.
What are the key properties of 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate?
2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate has a molecular weight of 377.53 g/mol, XLogP of 2.25, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxyethyldisulfanyl]ethyl (E)-but-2-enoate is sourced from PubChem (CID 176880527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).