ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate

C17H30O4 — CID 23461232

IUPACethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate
SMILESC=C(C)C(=O)OCC.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2.C6H10O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-4-8-6(7)5(2)3/h3-9H2,1-2H3;2,4H2,1,3H3
InChIKeyLZGMUFISGBPTNV-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.20
Rot. Bonds9

About ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate

ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate (PubChem CID 23461232) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate
PubChem CID23461232
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate
SMILESC=C(C)C(=O)OCC.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2.C6H10O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-4-8-6(7)5(2)3/h3-9H2,1-2H3;2,4H2,1,3H3
InChIKeyLZGMUFISGBPTNV-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate?
The IUPAC name of ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate (CID 23461232) is ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate?
The canonical SMILES for ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate is C=C(C)C(=O)OCC.C=C(CC)C(=O)OCCCCCC.
What is the InChIKey of ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate?
The InChIKey is LZGMUFISGBPTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C6H10O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-4-8-6(7)5(2)3/h3-9H2,1-2H3;2,4H2,1,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate?
ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate has a molecular weight of 298.42 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;hexyl 2-methylidenebutanoate is sourced from PubChem (CID 23461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).