1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide

C23H37NO4 — CID 156648730

IUPAC1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide
SMILESCCCCCc1cc(OC)c(C2C=C(C)CCC2)c(OC)c1.CON(C)C=O
InChIInChI=1S/C20H30O2.C3H7NO2/c1-5-6-7-10-16-13-18(21-3)20(19(14-16)22-4)17-11-8-9-15(2)12-17;1-4(3-5)6-2/h12-14,17H,5-11H2,1-4H3;3H,1-2H3
InChIKeyLLCZQFXYEYSOKM-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.29
Rot. Bonds9

About 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide

1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide (PubChem CID 156648730) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide.

Molecular Properties

Compound Name1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide
PubChem CID156648730
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide
SMILESCCCCCc1cc(OC)c(C2C=C(C)CCC2)c(OC)c1.CON(C)C=O
InChIInChI=1S/C20H30O2.C3H7NO2/c1-5-6-7-10-16-13-18(21-3)20(19(14-16)22-4)17-11-8-9-15(2)12-17;1-4(3-5)6-2/h12-14,17H,5-11H2,1-4H3;3H,1-2H3
InChIKeyLLCZQFXYEYSOKM-UHFFFAOYSA-N
XLogP5.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
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
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
ethyl 3-[[3-[(3-ethoxy-3-oxopropyl)-methoxyphosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575858
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
5-bromo-1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)benzene
CID 155332959
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
CID 167538191
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide?
The IUPAC name of 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide (CID 156648730) is 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide.
What is the SMILES notation for 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide?
The canonical SMILES for 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide is CCCCCc1cc(OC)c(C2C=C(C)CCC2)c(OC)c1.CON(C)C=O.
What is the InChIKey of 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide?
The InChIKey is LLCZQFXYEYSOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2.C3H7NO2/c1-5-6-7-10-16-13-18(21-3)20(19(14-16)22-4)17-11-8-9-15(2)12-17;1-4(3-5)6-2/h12-14,17H,5-11H2,1-4H3;3H,1-2H3.
What are the key properties of 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide?
1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide has a molecular weight of 391.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene;N-methoxy-N-methylformamide is sourced from PubChem (CID 156648730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).