2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate

C26H45NO8 — CID 159097425

IUPAC2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC.C=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CC
InChIInChI=1S/C16H29NO4.C10H16O4/c1-7-16(5,6)10-13(4)11-17-15(19)21-9-8-20-14(18)12(2)3;1-4-5-9(11)13-6-7-14-10(12)8(2)3/h13H,2,7-11H2,1,3-6H3,(H,17,19);2,4-7H2,1,3H3
InChIKeyKCVPABJERLJJFL-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.74
Rot. Bonds15

About 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate

2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 159097425) has the molecular formula C26H45NO8 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
PubChem CID159097425
Molecular FormulaC26H45NO8
Molecular Weight499.65 g/mol
Exact Mass499.31
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC.C=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CC
InChIInChI=1S/C16H29NO4.C10H16O4/c1-7-16(5,6)10-13(4)11-17-15(19)21-9-8-20-14(18)12(2)3;1-4-5-9(11)13-6-7-14-10(12)8(2)3/h13H,2,7-11H2,1,3-6H3,(H,17,19);2,4-7H2,1,3H3
InChIKeyKCVPABJERLJJFL-UHFFFAOYSA-N
XLogP4.74
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.74
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-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101153803
[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
CID 88880716
2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 123156302
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate (CID 159097425) is 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCC.C=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is KCVPABJERLJJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4.C10H16O4/c1-7-16(5,6)10-13(4)11-17-15(19)21-9-8-20-14(18)12(2)3;1-4-5-9(11)13-6-7-14-10(12)8(2)3/h13H,2,7-11H2,1,3-6H3,(H,17,19);2,4-7H2,1,3H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 499.65 g/mol, XLogP of 4.74, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159097425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).