2-dodecoxypropan-2-yl 2-methylprop-2-enoate

C19H36O3 — CID 139797914

IUPAC2-dodecoxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)OCCCCCCCCCCCC
InChIInChI=1S/C19H36O3/c1-6-7-8-9-10-11-12-13-14-15-16-21-19(4,5)22-18(20)17(2)3/h2,6-16H2,1,3-5H3
InChIKeyBGGPFFFVSPKDAD-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.78
Rot. Bonds14

About 2-dodecoxypropan-2-yl 2-methylprop-2-enoate

2-dodecoxypropan-2-yl 2-methylprop-2-enoate (PubChem CID 139797914) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-dodecoxypropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-dodecoxypropan-2-yl 2-methylprop-2-enoate
PubChem CID139797914
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name2-dodecoxypropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)OCCCCCCCCCCCC
InChIInChI=1S/C19H36O3/c1-6-7-8-9-10-11-12-13-14-15-16-21-19(4,5)22-18(20)17(2)3/h2,6-16H2,1,3-5H3
InChIKeyBGGPFFFVSPKDAD-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
2-pentoxypropan-2-yl carbamate
CID 174974259
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxypropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-dodecoxypropan-2-yl 2-methylprop-2-enoate (CID 139797914) is 2-dodecoxypropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-dodecoxypropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-dodecoxypropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)OCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxypropan-2-yl 2-methylprop-2-enoate?
The InChIKey is BGGPFFFVSPKDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-6-7-8-9-10-11-12-13-14-15-16-21-19(4,5)22-18(20)17(2)3/h2,6-16H2,1,3-5H3.
What are the key properties of 2-dodecoxypropan-2-yl 2-methylprop-2-enoate?
2-dodecoxypropan-2-yl 2-methylprop-2-enoate has a molecular weight of 312.49 g/mol, XLogP of 5.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxypropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 139797914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).