[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate

C22H35NO5 — CID 134873886

IUPAC[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(CCCCCCCCCNC(=O)OC(C)(C)C)C=CC=CC1=O
InChIInChI=1S/C22H35NO5/c1-18(24)27-22(16-12-10-14-19(22)25)15-11-8-6-5-7-9-13-17-23-20(26)28-21(2,3)4/h10,12,14,16H,5-9,11,13,15,17H2,1-4H3,(H,23,26)
InChIKeyJDGYBUIUAJMMEL-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.63
Rot. Bonds11

About [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate

[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 134873886) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID134873886
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(CCCCCCCCCNC(=O)OC(C)(C)C)C=CC=CC1=O
InChIInChI=1S/C22H35NO5/c1-18(24)27-22(16-12-10-14-19(22)25)15-11-8-6-5-7-9-13-17-23-20(26)28-21(2,3)4/h10,12,14,16H,5-9,11,13,15,17H2,1-4H3,(H,23,26)
InChIKeyJDGYBUIUAJMMEL-UHFFFAOYSA-N
XLogP4.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 134873743
tert-butyl N-[5-(cyclooctatetraenecarbonylamino)pentyl]carbamate
CID 162153155
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-nonylcarbamate;ethane
CID 168941348
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
CID 71507360
[3-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecan-2-yl] acetate
CID 91168181
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251

Frequently Asked Questions

What is the IUPAC name of [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 134873886) is [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(CCCCCCCCCNC(=O)OC(C)(C)C)C=CC=CC1=O.
What is the InChIKey of [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is JDGYBUIUAJMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-18(24)27-22(16-12-10-14-19(22)25)15-11-8-6-5-7-9-13-17-23-20(26)28-21(2,3)4/h10,12,14,16H,5-9,11,13,15,17H2,1-4H3,(H,23,26).
What are the key properties of [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 393.52 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 134873886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).