(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate

C25H44O5 — CID 144612012

IUPAC(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)CC(C)(C)CC(CC)CC.C=CC(=O)OCC1CCCO1
InChIInChI=1S/C17H32O2.C8H12O3/c1-8-14(9-2)11-16(4,5)12-17(6,7)13-19-15(18)10-3;1-2-8(9)11-6-7-4-3-5-10-7/h10,14H,3,8-9,11-13H2,1-2,4-7H3;2,7H,1,3-6H2
InChIKeyJEDZCTJEMAYPLC-UHFFFAOYSA-N
MW424.62 g/mol
LogP5.88
Rot. Bonds12

About (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate

(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate (PubChem CID 144612012) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
PubChem CID144612012
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)CC(C)(C)CC(CC)CC.C=CC(=O)OCC1CCCO1
InChIInChI=1S/C17H32O2.C8H12O3/c1-8-14(9-2)11-16(4,5)12-17(6,7)13-19-15(18)10-3;1-2-8(9)11-6-7-4-3-5-10-7/h10,14H,3,8-9,11-13H2,1-2,4-7H3;2,7H,1,3-6H2
InChIKeyJEDZCTJEMAYPLC-UHFFFAOYSA-N
XLogP5.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate
CID 175439549
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
[(2S)-2-(oxolan-2-ylmethoxy)propyl] prop-2-enoate
CID 139420667
molecular hydrogen;oxolan-2-ylmethyl 4-prop-2-enoyloxybutanoate
CID 158631778
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate?
The IUPAC name of (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate (CID 144612012) is (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate.
What is the SMILES notation for (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate?
The canonical SMILES for (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate is C=CC(=O)OCC(C)(C)CC(C)(C)CC(CC)CC.C=CC(=O)OCC1CCCO1.
What is the InChIKey of (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate?
The InChIKey is JEDZCTJEMAYPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2.C8H12O3/c1-8-14(9-2)11-16(4,5)12-17(6,7)13-19-15(18)10-3;1-2-8(9)11-6-7-4-3-5-10-7/h10,14H,3,8-9,11-13H2,1-2,4-7H3;2,7H,1,3-6H2.
What are the key properties of (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate?
(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate has a molecular weight of 424.62 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 144612012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).