4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate

C47H86O8 — CID 158324036

IUPAC4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)C(=C)C.CC(C)CCCCCCCC(C)(CCC(C)C)C(=O)OCCCCOC(=O)C(C)(CCCC(C)C)CCC(C)C
InChIInChI=1S/C36H70O4.C11H16O4/c1-29(2)19-14-12-11-13-15-23-35(9,25-21-31(5)6)33(37)39-27-16-17-28-40-34(38)36(10,26-22-32(7)8)24-18-20-30(3)4;1-4-10(12)14-7-5-6-8-15-11(13)9(2)3/h29-32H,11-28H2,1-10H3;4H,1-2,5-8H2,3H3
InChIKeyGPEPIBCLCWNULB-UHFFFAOYSA-N
MW779.20 g/mol
LogP12.57
Rot. Bonds32

About 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate

4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate (PubChem CID 158324036) has the molecular formula C47H86O8 and a molecular weight of 779.20 g/mol. Its IUPAC name is 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate
PubChem CID158324036
Molecular FormulaC47H86O8
Molecular Weight779.20 g/mol
Exact Mass778.63
IUPAC Name4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)C(=C)C.CC(C)CCCCCCCC(C)(CCC(C)C)C(=O)OCCCCOC(=O)C(C)(CCCC(C)C)CCC(C)C
InChIInChI=1S/C36H70O4.C11H16O4/c1-29(2)19-14-12-11-13-15-23-35(9,25-21-31(5)6)33(37)39-27-16-17-28-40-34(38)36(10,26-22-32(7)8)24-18-20-30(3)4;1-4-10(12)14-7-5-6-8-15-11(13)9(2)3/h29-32H,11-28H2,1-10H3;4H,1-2,5-8H2,3H3
InChIKeyGPEPIBCLCWNULB-UHFFFAOYSA-N
XLogP12.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.20
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate with MolForge

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Related Compounds

butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
6-methylheptyl prop-2-enoate;oxirane
CID 159134071

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate?
The IUPAC name of 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate (CID 158324036) is 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate is C=CC(=O)OCCCCOC(=O)C(=C)C.CC(C)CCCCCCCC(C)(CCC(C)C)C(=O)OCCCCOC(=O)C(C)(CCCC(C)C)CCC(C)C.
What is the InChIKey of 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate?
The InChIKey is GPEPIBCLCWNULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4.C11H16O4/c1-29(2)19-14-12-11-13-15-23-35(9,25-21-31(5)6)33(37)39-27-16-17-28-40-34(38)36(10,26-22-32(7)8)24-18-20-30(3)4;1-4-10(12)14-7-5-6-8-15-11(13)9(2)3/h29-32H,11-28H2,1-10H3;4H,1-2,5-8H2,3H3.
What are the key properties of 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate?
4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate has a molecular weight of 779.20 g/mol, XLogP of 12.57, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 158324036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).