[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate

C30H48O10 — CID 165366272

IUPAC[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C(=C)C
InChIInChI=1S/C30H48O10/c1-22(2)26(33)36-17-13-9-11-15-24(31)38-19-29(5,6)20-40-28(35)30(7,8)21-39-25(32)16-12-10-14-18-37-27(34)23(3)4/h1,3,9-21H2,2,4-8H3
InChIKeySDMULKKYZYGTCF-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.03
Rot. Bonds21

About [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate

[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 165366272) has the molecular formula C30H48O10 and a molecular weight of 568.70 g/mol. Its IUPAC name is [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID165366272
Molecular FormulaC30H48O10
Molecular Weight568.70 g/mol
Exact Mass568.32
IUPAC Name[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C(=C)C
InChIInChI=1S/C30H48O10/c1-22(2)26(33)36-17-13-9-11-15-24(31)38-19-29(5,6)20-40-28(35)30(7,8)21-39-25(32)16-12-10-14-18-37-27(34)23(3)4/h1,3,9-21H2,2,4-8H3
InChIKeySDMULKKYZYGTCF-UHFFFAOYSA-N
XLogP5.03
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate with MolForge

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Related Compounds

bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 54273036
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506025
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate (CID 165366272) is [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C(=C)C.
What is the InChIKey of [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is SDMULKKYZYGTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O10/c1-22(2)26(33)36-17-13-9-11-15-24(31)38-19-29(5,6)20-40-28(35)30(7,8)21-39-25(32)16-12-10-14-18-37-27(34)23(3)4/h1,3,9-21H2,2,4-8H3.
What are the key properties of [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate?
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 568.70 g/mol, XLogP of 5.03, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 165366272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).