(5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate

C30H55NO6 — CID 123656649

IUPAC(5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(C)(CCC)CCCCCC(=O)OC(C)(CC)CC(CC)CCCC
InChIInChI=1S/C30H55NO6/c1-9-13-17-25(11-3)23-29(7,12-4)36-26(32)18-15-14-16-20-30(8,19-10-2)37-28(34)31-21-22-35-27(33)24(5)6/h25H,5,9-23H2,1-4,6-8H3,(H,31,34)
InChIKeyWGOZESCLVHBUSP-UHFFFAOYSA-N
MW525.77 g/mol
LogP7.66
Rot. Bonds21

About (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate

(5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate (PubChem CID 123656649) has the molecular formula C30H55NO6 and a molecular weight of 525.77 g/mol. Its IUPAC name is (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate.

Molecular Properties

Compound Name(5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate
PubChem CID123656649
Molecular FormulaC30H55NO6
Molecular Weight525.77 g/mol
Exact Mass525.40
IUPAC Name(5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(C)(CCC)CCCCCC(=O)OC(C)(CC)CC(CC)CCCC
InChIInChI=1S/C30H55NO6/c1-9-13-17-25(11-3)23-29(7,12-4)36-26(32)18-15-14-16-20-30(8,19-10-2)37-28(34)31-21-22-35-27(33)24(5)6/h25H,5,9-23H2,1-4,6-8H3,(H,31,34)
InChIKeyWGOZESCLVHBUSP-UHFFFAOYSA-N
XLogP7.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[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
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
(6-ethyl-4-methyldecan-4-yl) acetate
CID 87430361
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
9-methylnonadecan-9-yl octadecanoate
CID 87086259
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
2-[[2-[8-[6-(2-ethylhexoxy)-6-methyl-5-oxoheptoxy]-7,7,8-trimethyl-6-oxononoxy]-2-methylpropanoyl]amino]ethyl 2-methylprop-2-enoate
CID 138721212
2-(2-methyltridecan-2-ylamino)ethyl 2-methylprop-2-enoate
CID 89314536
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
2-(2-methylheptadecan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 89314479
4-methylheptan-4-yl pentanoate
CID 170214074
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate?
The IUPAC name of (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate (CID 123656649) is (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate.
What is the SMILES notation for (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate?
The canonical SMILES for (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate is C=C(C)C(=O)OCCNC(=O)OC(C)(CCC)CCCCCC(=O)OC(C)(CC)CC(CC)CCCC.
What is the InChIKey of (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate?
The InChIKey is WGOZESCLVHBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO6/c1-9-13-17-25(11-3)23-29(7,12-4)36-26(32)18-15-14-16-20-30(8,19-10-2)37-28(34)31-21-22-35-27(33)24(5)6/h25H,5,9-23H2,1-4,6-8H3,(H,31,34).
What are the key properties of (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate?
(5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate has a molecular weight of 525.77 g/mol, XLogP of 7.66, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3-methylnonan-3-yl) 7-methyl-7-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]decanoate is sourced from PubChem (CID 123656649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).