butyl 2-methylprop-2-enoate;1-methoxydodecane

C21H42O3 — CID 90869404

IUPACbutyl 2-methylprop-2-enoate;1-methoxydodecane
SMILESC=C(C)C(=O)OCCCC.CCCCCCCCCCCCOC
InChIInChI=1S/C13H28O.C8H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-4-5-6-10-8(9)7(2)3/h3-13H2,1-2H3;2,4-6H2,1,3H3
InChIKeyKXQJKEMVLTWUGD-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.46
Rot. Bonds15

About butyl 2-methylprop-2-enoate;1-methoxydodecane

butyl 2-methylprop-2-enoate;1-methoxydodecane (PubChem CID 90869404) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;1-methoxydodecane.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;1-methoxydodecane
PubChem CID90869404
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namebutyl 2-methylprop-2-enoate;1-methoxydodecane
SMILESC=C(C)C(=O)OCCCC.CCCCCCCCCCCCOC
InChIInChI=1S/C13H28O.C8H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-4-5-6-10-8(9)7(2)3/h3-13H2,1-2H3;2,4-6H2,1,3H3
InChIKeyKXQJKEMVLTWUGD-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
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
octatetracontyl 2-methylprop-2-enoate
CID 141233444
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
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
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
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;1-methoxydodecane?
The IUPAC name of butyl 2-methylprop-2-enoate;1-methoxydodecane (CID 90869404) is butyl 2-methylprop-2-enoate;1-methoxydodecane.
What is the SMILES notation for butyl 2-methylprop-2-enoate;1-methoxydodecane?
The canonical SMILES for butyl 2-methylprop-2-enoate;1-methoxydodecane is C=C(C)C(=O)OCCCC.CCCCCCCCCCCCOC.
What is the InChIKey of butyl 2-methylprop-2-enoate;1-methoxydodecane?
The InChIKey is KXQJKEMVLTWUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O.C8H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;1-4-5-6-10-8(9)7(2)3/h3-13H2,1-2H3;2,4-6H2,1,3H3.
What are the key properties of butyl 2-methylprop-2-enoate;1-methoxydodecane?
butyl 2-methylprop-2-enoate;1-methoxydodecane has a molecular weight of 342.56 g/mol, XLogP of 6.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;1-methoxydodecane is sourced from PubChem (CID 90869404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).