[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate

C36H59NO5 — CID 91285633

IUPAC[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1CCCCC1Cc1ccc(OCCNC(=O)OCC)cc1
InChIInChI=1S/C36H59NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-35(38)42-34-22-20-19-21-32(34)30-31-24-26-33(27-25-31)41-29-28-37-36(39)40-4-2/h11-12,24-27,32,34H,3-10,13-23,28-30H2,1-2H3,(H,37,39)
InChIKeyFOWQPLRJAYKPMU-UHFFFAOYSA-N
MW585.87 g/mol
LogP9.49
Rot. Bonds23

About [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate

[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate (PubChem CID 91285633) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate
PubChem CID91285633
Molecular FormulaC36H59NO5
Molecular Weight585.87 g/mol
Exact Mass585.44
IUPAC Name[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1CCCCC1Cc1ccc(OCCNC(=O)OCC)cc1
InChIInChI=1S/C36H59NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-35(38)42-34-22-20-19-21-32(34)30-31-24-26-33(27-25-31)41-29-28-37-36(39)40-4-2/h11-12,24-27,32,34H,3-10,13-23,28-30H2,1-2H3,(H,37,39)
InChIKeyFOWQPLRJAYKPMU-UHFFFAOYSA-N
XLogP9.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate with MolForge

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Related Compounds

ethyl N-[2-[4-[[(1S,2R)-2-hydroxycyclohexyl]methyl]phenoxy]ethyl]carbamate
CID 10087425
[(1R,2S)-2-[[4-[(Z)-4-ethoxy-2-methyl-4-oxobut-2-enoxy]phenyl]methyl]cyclohexyl] hexadecanoate
CID 44556871
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate
CID 142063474
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
2-[2-(4-pentylphenoxy)ethoxy]ethyl 6-[2-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexanoate
CID 157398980

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate?
The IUPAC name of [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate (CID 91285633) is [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate.
What is the SMILES notation for [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate?
The canonical SMILES for [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC1CCCCC1Cc1ccc(OCCNC(=O)OCC)cc1.
What is the InChIKey of [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate?
The InChIKey is FOWQPLRJAYKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-35(38)42-34-22-20-19-21-32(34)30-31-24-26-33(27-25-31)41-29-28-37-36(39)40-4-2/h11-12,24-27,32,34H,3-10,13-23,28-30H2,1-2H3,(H,37,39).
What are the key properties of [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate?
[2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate has a molecular weight of 585.87 g/mol, XLogP of 9.49, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]cyclohexyl] octadec-9-enoate is sourced from PubChem (CID 91285633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).