(1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate

C15H28O3 — CID 139797938

IUPAC(1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)C)OCCCCCC
InChIInChI=1S/C15H28O3/c1-6-7-8-9-10-17-14(11-12(2)3)18-15(16)13(4)5/h12,14H,4,6-11H2,1-3,5H3
InChIKeyVDBJMOJAUPBTDB-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.07
Rot. Bonds10

About (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate

(1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate (PubChem CID 139797938) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate
PubChem CID139797938
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)C)OCCCCCC
InChIInChI=1S/C15H28O3/c1-6-7-8-9-10-17-14(11-12(2)3)18-15(16)13(4)5/h12,14H,4,6-11H2,1-3,5H3
InChIKeyVDBJMOJAUPBTDB-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Hexyl methacrylate
CID 8872
2-Propenoic acid, 2-methyl-, 2-methylhexyl ester
CID 108431
1-(2-Methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 17972293
Hexanediol dimethacrylate
CID 21863927
Butandiol dimethacrylate
CID 21868034
Decanediol dimethacrylate
CID 22136887
1-Propoxyethyl methacrylate
CID 22178986
Isoheptyl methacrylate
CID 21850973
1-Butoxyethyl methacrylate
CID 21959950
2-Methylpropylidene bismethacrylate
CID 44151802
(2-Methyl-1-propoxypropyl) 2-methylprop-2-enoate
CID 9964379
1-Hydroxyhexyl 2-methylprop-2-enoate
CID 17990969

Frequently Asked Questions

What is the IUPAC name of (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate?
The IUPAC name of (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate (CID 139797938) is (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(C)C)OCCCCCC.
What is the InChIKey of (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate?
The InChIKey is VDBJMOJAUPBTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-6-7-8-9-10-17-14(11-12(2)3)18-15(16)13(4)5/h12,14H,4,6-11H2,1-3,5H3.
What are the key properties of (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate?
(1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate has a molecular weight of 256.39 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexoxy-3-methylbutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139797938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).