hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate

C10H19NO3 — CID 139714287

IUPAChydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate
SMILESC=C(C(=O)OCO)C(CCC)N(C)C
InChIInChI=1S/C10H19NO3/c1-5-6-9(11(3)4)8(2)10(13)14-7-12/h9,12H,2,5-7H2,1,3-4H3
InChIKeyFZOUDOMFSUTTDO-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.77
Rot. Bonds6

About hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate

hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate (PubChem CID 139714287) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate.

Molecular Properties

Compound Namehydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate
PubChem CID139714287
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namehydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate
SMILESC=C(C(=O)OCO)C(CCC)N(C)C
InChIInChI=1S/C10H19NO3/c1-5-6-9(11(3)4)8(2)10(13)14-7-12/h9,12H,2,5-7H2,1,3-4H3
InChIKeyFZOUDOMFSUTTDO-UHFFFAOYSA-N
XLogP0.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(dimethylamino)-4-methylidenepentanedioate
CID 121012578
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
methyl (2R)-2-[chloro(methyl)amino]pentanoate
CID 137490579
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
2-(dimethylamino)pentanoic acid;dodecan-1-amine
CID 172752605
3-(dimethylamino)-2-methylidenepentanamide;2-methylprop-2-enamide
CID 175472051
hydroxymethyl 2-propyldodecanoate
CID 175526822
ethyl 2-[bis(2-hydroxyethyl)amino]pentanoate
CID 83040661
ethene;ethyl 2-propylpentanoate
CID 160741230
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate?
The IUPAC name of hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate (CID 139714287) is hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate.
What is the SMILES notation for hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate?
The canonical SMILES for hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate is C=C(C(=O)OCO)C(CCC)N(C)C.
What is the InChIKey of hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate?
The InChIKey is FZOUDOMFSUTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-6-9(11(3)4)8(2)10(13)14-7-12/h9,12H,2,5-7H2,1,3-4H3.
What are the key properties of hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate?
hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate has a molecular weight of 201.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-(dimethylamino)-2-methylidenehexanoate is sourced from PubChem (CID 139714287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).