hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C23H38O7 — CID 88626841

IUPAChexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2.C7H10O3.C5H8O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h3-9H2,1-2H3;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyPTFYMBLHWFQFLQ-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.32
Rot. Bonds11

About hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 88626841) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID88626841
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Namehexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C11H20O2.C7H10O3.C5H8O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h3-9H2,1-2H3;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyPTFYMBLHWFQFLQ-UHFFFAOYSA-N
XLogP4.32
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 88626841) is hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=C(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is PTFYMBLHWFQFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C7H10O3.C5H8O2/c1-4-6-7-8-9-13-11(12)10(3)5-2;1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3/h3-9H2,1-2H3;6H,1,3-4H2,2H3;1H2,2-3H3.
What are the key properties of hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 426.55 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenebutanoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88626841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).