azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride

C8H18ClNO3 — CID 173093194

IUPACazane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
SMILESCC=C(C)C(=O)OCCCO.Cl.N
InChIInChI=1S/C8H14O3.ClH.H3N/c1-3-7(2)8(10)11-6-4-5-9;;/h3,9H,4-6H2,1-2H3;1H;1H3
InChIKeyOBNZCOGKULWUBX-UHFFFAOYSA-N
MW211.69 g/mol
LogP1.46
Rot. Bonds4

About azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride

azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride (PubChem CID 173093194) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Nameazane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
PubChem CID173093194
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Nameazane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
SMILESCC=C(C)C(=O)OCCCO.Cl.N
InChIInChI=1S/C8H14O3.ClH.H3N/c1-3-7(2)8(10)11-6-4-5-9;;/h3,9H,4-6H2,1-2H3;1H;1H3
InChIKeyOBNZCOGKULWUBX-UHFFFAOYSA-N
XLogP1.46
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-(3-hydroxypropoxy)ethyl 2-methylbut-2-enoate
CID 91611990
undecyl (E)-2-methylbut-2-enoate
CID 91701896
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
3-(diethylamino)propyl 2-methylbut-2-enoate
CID 150789406
[(E)-non-5-enyl] (E)-2-methylbut-2-enoate
CID 102116658
[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
CID 102116652
butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
CID 161226896

Frequently Asked Questions

What is the IUPAC name of azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride?
The IUPAC name of azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride (CID 173093194) is azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride?
The canonical SMILES for azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride is CC=C(C)C(=O)OCCCO.Cl.N.
What is the InChIKey of azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride?
The InChIKey is OBNZCOGKULWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.ClH.H3N/c1-3-7(2)8(10)11-6-4-5-9;;/h3,9H,4-6H2,1-2H3;1H;1H3.
What are the key properties of azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride?
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride has a molecular weight of 211.69 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 173093194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).