[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate

C24H39NO8 — CID 58059959

IUPAC[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCC(C)CC(C)(C)COC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C24H39NO8/c1-17(2)21(27)31-12-8-9-20(26)30-13-10-19(5)15-24(6,7)16-33-23(29)25-11-14-32-22(28)18(3)4/h19H,1,3,8-16H2,2,4-7H3,(H,25,29)
InChIKeyHPBRSNRCJVESTF-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.72
Rot. Bonds16

About [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate

[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 58059959) has the molecular formula C24H39NO8 and a molecular weight of 469.58 g/mol. Its IUPAC name is [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID58059959
Molecular FormulaC24H39NO8
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCC(C)CC(C)(C)COC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C24H39NO8/c1-17(2)21(27)31-12-8-9-20(26)30-13-10-19(5)15-24(6,7)16-33-23(29)25-11-14-32-22(28)18(3)4/h19H,1,3,8-16H2,2,4-7H3,(H,25,29)
InChIKeyHPBRSNRCJVESTF-UHFFFAOYSA-N
XLogP3.72
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 159097425
2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 158768076
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 170127966
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate (CID 58059959) is [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OCCC(C)CC(C)(C)COC(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is HPBRSNRCJVESTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO8/c1-17(2)21(27)31-12-8-9-20(26)30-13-10-19(5)15-24(6,7)16-33-23(29)25-11-14-32-22(28)18(3)4/h19H,1,3,8-16H2,2,4-7H3,(H,25,29).
What are the key properties of [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate?
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 469.58 g/mol, XLogP of 3.72, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 58059959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).