methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate

C22H33NO4 — CID 155461256

IUPACmethyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCN(C)C(=O)OC)c1
InChIInChI=1S/C22H33NO4/c1-5-6-7-10-17-13-19(24)21(18-11-8-9-16(2)12-18)20(14-17)27-15-23(3)22(25)26-4/h12-14,18,24H,5-11,15H2,1-4H3
InChIKeyFLFLQKPQLONQSC-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.37
Rot. Bonds8

About methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate

methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate (PubChem CID 155461256) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
PubChem CID155461256
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Namemethyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCN(C)C(=O)OC)c1
InChIInChI=1S/C22H33NO4/c1-5-6-7-10-17-13-19(24)21(18-11-8-9-16(2)12-18)20(14-17)27-15-23(3)22(25)26-4/h12-14,18,24H,5-11,15H2,1-4H3
InChIKeyFLFLQKPQLONQSC-UHFFFAOYSA-N
XLogP5.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
3-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propyl acetate
CID 155575775
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide
CID 156648730
methyl (2S)-2-[[1,1-difluoroethyl-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]phosphanyl]amino]propanoate
CID 155575573

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate (CID 155461256) is methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OCN(C)C(=O)OC)c1.
What is the InChIKey of methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
The InChIKey is FLFLQKPQLONQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-6-7-10-17-13-19(24)21(18-11-8-9-16(2)12-18)20(14-17)27-15-23(3)22(25)26-4/h12-14,18,24H,5-11,15H2,1-4H3.
What are the key properties of methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate?
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate has a molecular weight of 375.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate is sourced from PubChem (CID 155461256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).