(2-butyl-2-formylhexyl) 2-methylprop-2-enoate

C15H26O3 — CID 139810612

IUPAC(2-butyl-2-formylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C=O)(CCCC)CCCC
InChIInChI=1S/C15H26O3/c1-5-7-9-15(11-16,10-8-6-2)12-18-14(17)13(3)4/h11H,3,5-10,12H2,1-2,4H3
InChIKeyVXVLHQJEHZZPPH-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.67
Rot. Bonds10

About (2-butyl-2-formylhexyl) 2-methylprop-2-enoate

(2-butyl-2-formylhexyl) 2-methylprop-2-enoate (PubChem CID 139810612) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2-butyl-2-formylhexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-butyl-2-formylhexyl) 2-methylprop-2-enoate
PubChem CID139810612
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2-butyl-2-formylhexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C=O)(CCCC)CCCC
InChIInChI=1S/C15H26O3/c1-5-7-9-15(11-16,10-8-6-2)12-18-14(17)13(3)4/h11H,3,5-10,12H2,1-2,4H3
InChIKeyVXVLHQJEHZZPPH-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-2-formyloctyl) acetate
CID 173378427
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
butyl 2-methylprop-2-enoate;ethene
CID 158758814
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
[2-isocyanato-2-(2-methylprop-2-enoyloxymethyl)pentyl] 2-methylprop-2-enoate
CID 87467575
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
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

Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-formylhexyl) 2-methylprop-2-enoate?
The IUPAC name of (2-butyl-2-formylhexyl) 2-methylprop-2-enoate (CID 139810612) is (2-butyl-2-formylhexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-butyl-2-formylhexyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-butyl-2-formylhexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C=O)(CCCC)CCCC.
What is the InChIKey of (2-butyl-2-formylhexyl) 2-methylprop-2-enoate?
The InChIKey is VXVLHQJEHZZPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-7-9-15(11-16,10-8-6-2)12-18-14(17)13(3)4/h11H,3,5-10,12H2,1-2,4H3.
What are the key properties of (2-butyl-2-formylhexyl) 2-methylprop-2-enoate?
(2-butyl-2-formylhexyl) 2-methylprop-2-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-formylhexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139810612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).