3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate

C15H26O4 — CID 134453301

IUPAC3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C15H26O4/c1-12(2)9-11-18-14(16)8-6-5-7-10-19-15(17)13(3)4/h12H,3,5-11H2,1-2,4H3
InChIKeyYEQLOVLZTFDHQY-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds10

About 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate

3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 134453301) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID134453301
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C15H26O4/c1-12(2)9-11-18-14(16)8-6-5-7-10-19-15(17)13(3)4/h12H,3,5-11H2,1-2,4H3
InChIKeyYEQLOVLZTFDHQY-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
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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Related Compounds

bis(3-methylbutyl) tetradecanedioate
CID 87116358
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(6-methylheptyl) undecanedioate
CID 141305471

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate (CID 134453301) is 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is YEQLOVLZTFDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-12(2)9-11-18-14(16)8-6-5-7-10-19-15(17)13(3)4/h12H,3,5-11H2,1-2,4H3.
What are the key properties of 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate?
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 134453301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).