[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate

C23H33NO3 — CID 170609114

IUPAC[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
SMILESC=COc1cc(CCCCC)cc(OC(=O)NCC)c1C1C=C(C)CCC1
InChIInChI=1S/C23H33NO3/c1-5-8-9-12-18-15-20(26-7-3)22(19-13-10-11-17(4)14-19)21(16-18)27-23(25)24-6-2/h7,14-16,19H,3,5-6,8-13H2,1-2,4H3,(H,24,25)
InChIKeyVFIQAASQJRIBQM-UHFFFAOYSA-N
MW371.52 g/mol
LogP6.26
Rot. Bonds9

About [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate

[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate (PubChem CID 170609114) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
PubChem CID170609114
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
SMILESC=COc1cc(CCCCC)cc(OC(=O)NCC)c1C1C=C(C)CCC1
InChIInChI=1S/C23H33NO3/c1-5-8-9-12-18-15-20(26-7-3)22(19-13-10-11-17(4)14-19)21(16-18)27-23(25)24-6-2/h7,14-16,19H,3,5-6,8-13H2,1-2,4H3,(H,24,25)
InChIKeyVFIQAASQJRIBQM-UHFFFAOYSA-N
XLogP6.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
4-ethenoxy-2-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 155570367
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide
CID 156648730
5-ethenoxy-6-(3-methylcyclohex-2-en-1-yl)-3-pentylbenzene-1,2,4-triol
CID 164591554
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
propan-2-yl (2S)-2-[[methyl-[2-(3-methylcyclohex-2-en-1-yl)-3-[methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxy-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 155575668
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030

Frequently Asked Questions

What is the IUPAC name of [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate?
The IUPAC name of [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate (CID 170609114) is [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate.
What is the SMILES notation for [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate?
The canonical SMILES for [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate is C=COc1cc(CCCCC)cc(OC(=O)NCC)c1C1C=C(C)CCC1.
What is the InChIKey of [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate?
The InChIKey is VFIQAASQJRIBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-5-8-9-12-18-15-20(26-7-3)22(19-13-10-11-17(4)14-19)21(16-18)27-23(25)24-6-2/h7,14-16,19H,3,5-6,8-13H2,1-2,4H3,(H,24,25).
What are the key properties of [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate?
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate has a molecular weight of 371.52 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate is sourced from PubChem (CID 170609114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).