[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate

C21H39NO4 — CID 166809353

IUPAC[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(CC)COC(=O)NCC(C)(C)CC(C)C
InChIInChI=1S/C21H39NO4/c1-10-17(23)26-20(7,8)13-21(9,11-2)15-25-18(24)22-14-19(5,6)12-16(3)4/h10,16H,1,11-15H2,2-9H3,(H,22,24)
InChIKeyMBYIXHFXJHKXNZ-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.10
Rot. Bonds11

About [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate

[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate (PubChem CID 166809353) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate
PubChem CID166809353
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(CC)COC(=O)NCC(C)(C)CC(C)C
InChIInChI=1S/C21H39NO4/c1-10-17(23)26-20(7,8)13-21(9,11-2)15-25-18(24)22-14-19(5,6)12-16(3)4/h10,16H,1,11-15H2,2-9H3,(H,22,24)
InChIKeyMBYIXHFXJHKXNZ-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
CID 166780031
[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
CID 170115669
(1-chloro-2-methylbutan-2-yl) prop-2-enoate
CID 20643700
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
4,4,6,6,8-pentamethylnonan-2-yl prop-2-enoate
CID 57276190
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl) 2-hexyloctanoate
CID 134223588
2-methylpropyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 115365837
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
[4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
CID 155277270
2,2,2-trifluoroethyl N-(2,2-dimethylbutyl)carbamate
CID 103465110
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate?
The IUPAC name of [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate (CID 166809353) is [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate.
What is the SMILES notation for [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate?
The canonical SMILES for [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)(CC)COC(=O)NCC(C)(C)CC(C)C.
What is the InChIKey of [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate?
The InChIKey is MBYIXHFXJHKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO4/c1-10-17(23)26-20(7,8)13-21(9,11-2)15-25-18(24)22-14-19(5,6)12-16(3)4/h10,16H,1,11-15H2,2-9H3,(H,22,24).
What are the key properties of [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate?
[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate has a molecular weight of 369.55 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate is sourced from PubChem (CID 166809353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).