methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate

C25H39NO4 — CID 156751514

IUPACmethyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OCN(C)C(=O)OC)c1
InChIInChI=1S/C25H39NO4/c1-7-8-9-13-21-16-23(27)22(15-14-20(4)12-10-11-19(2)3)24(17-21)30-18-26(5)25(28)29-6/h11,14,16-17,27H,7-10,12-13,15,18H2,1-6H3
InChIKeySNPRBAGPLMTFAC-UHFFFAOYSA-N
MW417.59 g/mol
LogP6.39
Rot. Bonds12

About methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate

methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate (PubChem CID 156751514) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
PubChem CID156751514
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namemethyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
SMILESCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OCN(C)C(=O)OC)c1
InChIInChI=1S/C25H39NO4/c1-7-8-9-13-21-16-23(27)22(15-14-20(4)12-10-11-19(2)3)24(17-21)30-18-26(5)25(28)29-6/h11,14,16-17,27H,7-10,12-13,15,18H2,1-6H3
InChIKeySNPRBAGPLMTFAC-UHFFFAOYSA-N
XLogP6.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.39
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

[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxyethoxy)-5-pentylphenol
CID 167459407
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
CID 175940315
ethyl 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenoxy]carbonylamino]acetate
CID 170609109
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]-5-pentylphenol
CID 172870007
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
CID 172870074

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate (CID 156751514) is methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(OCN(C)C(=O)OC)c1.
What is the InChIKey of methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate?
The InChIKey is SNPRBAGPLMTFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-7-8-9-13-21-16-23(27)22(15-14-20(4)12-10-11-19(2)3)24(17-21)30-18-26(5)25(28)29-6/h11,14,16-17,27H,7-10,12-13,15,18H2,1-6H3.
What are the key properties of methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate?
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate has a molecular weight of 417.59 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate is sourced from PubChem (CID 156751514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).