dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate

C19H34O3 — CID 87095136

IUPACdodecyl 2-(prop-2-enoxymethyl)prop-2-enoate
SMILESC=CCOCC(=C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-22-19(20)18(3)17-21-15-5-2/h5H,2-4,6-17H2,1H3
InChIKeyPXMGBDUQYKEXBV-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.21
Rot. Bonds16

About dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate

dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate (PubChem CID 87095136) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-(prop-2-enoxymethyl)prop-2-enoate
PubChem CID87095136
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namedodecyl 2-(prop-2-enoxymethyl)prop-2-enoate
SMILESC=CCOCC(=C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-22-19(20)18(3)17-21-15-5-2/h5H,2-4,6-17H2,1H3
InChIKeyPXMGBDUQYKEXBV-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methylnonyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 165388739
hexyl 2-(2-methoxyethoxymethyl)prop-2-enoate
CID 102229803
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
3-aminopropyl 2-(butoxymethyl)prop-2-enoate
CID 174450867
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate?
The IUPAC name of dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate (CID 87095136) is dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate.
What is the SMILES notation for dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate?
The canonical SMILES for dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate is C=CCOCC(=C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate?
The InChIKey is PXMGBDUQYKEXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-22-19(20)18(3)17-21-15-5-2/h5H,2-4,6-17H2,1H3.
What are the key properties of dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate?
dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate has a molecular weight of 310.48 g/mol, XLogP of 5.21, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(prop-2-enoxymethyl)prop-2-enoate is sourced from PubChem (CID 87095136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).