[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate

C20H34N2O4 — CID 147175353

IUPAC[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(=O)CC1CC(C)(C)CC(C)(CNC(=O)NC)C1
InChIInChI=1S/C20H34N2O4/c1-6-17(24)26-9-7-8-16(23)10-15-11-19(2,3)13-20(4,12-15)14-22-18(25)21-5/h6,15H,1,7-14H2,2-5H3,(H2,21,22,25)
InChIKeyBYNMXBCUTUXBKZ-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.22
Rot. Bonds9

About [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate

[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate (PubChem CID 147175353) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate.

Molecular Properties

Compound Name[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate
PubChem CID147175353
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(=O)CC1CC(C)(C)CC(C)(CNC(=O)NC)C1
InChIInChI=1S/C20H34N2O4/c1-6-17(24)26-9-7-8-16(23)10-15-11-19(2,3)13-20(4,12-15)14-22-18(25)21-5/h6,15H,1,7-14H2,2-5H3,(H2,21,22,25)
InChIKeyBYNMXBCUTUXBKZ-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
prop-2-enoyloxymethyl 3-[5-[2-(hydroxymethoxy)-2-oxoethyl]-1,3,3-trimethylcyclohexyl]propanoate
CID 59107244
2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597542
3-[3-(3-methoxypropoxycarbonyloxy)propoxycarbonyloxy]propyl 3-[1,3,3-trimethyl-5-[[5-[methyl-bis(trimethylsilyloxy)silyl]-2-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl]-2-[[1,3,3-trimethyl-5-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]cyclohexyl]methylcarbamoyloxymethyl]pentoxy]carbonylamino]cyclohexyl]propanoate
CID 157237790
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
CID 153268686
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
5-[5-[3-[1,3,3-trimethyl-5-[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[3-[1,3,3-trimethyl-5-(3-prop-2-enoyloxypropoxycarbonylamino)cyclohexyl]propanoyloxy]propoxy]carbonylamino]cyclohexyl]propanoyloxy]pentoxycarbonyloxy]pentyl 3-[1,3,3-trimethyl-5-[4-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutoxycarbonylamino]cyclohexyl]propanoate
CID 161279498
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
CID 157145807
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720

Frequently Asked Questions

What is the IUPAC name of [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate?
The IUPAC name of [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate (CID 147175353) is [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate.
What is the SMILES notation for [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate?
The canonical SMILES for [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate is C=CC(=O)OCCCC(=O)CC1CC(C)(C)CC(C)(CNC(=O)NC)C1.
What is the InChIKey of [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate?
The InChIKey is BYNMXBCUTUXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-6-17(24)26-9-7-8-16(23)10-15-11-19(2,3)13-20(4,12-15)14-22-18(25)21-5/h6,15H,1,7-14H2,2-5H3,(H2,21,22,25).
What are the key properties of [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate?
[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate is sourced from PubChem (CID 147175353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).