methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate

C25H39NO4 — CID 175940315

IUPACmethyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1CN(C)C(=O)OC
InChIInChI=1S/C25H39NO4/c1-7-8-9-13-20-16-23(27)21(15-14-19(4)12-10-11-18(2)3)24(28)22(20)17-26(5)25(29)30-6/h11,14,16,27-28H,7-10,12-13,15,17H2,1-6H3/b19-14+
InChIKeyANUFNEYYLQPBJI-XMHGGMMESA-N
MW417.59 g/mol
LogP6.26
Rot. Bonds11

About methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate

methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate (PubChem CID 175940315) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
PubChem CID175940315
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namemethyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1CN(C)C(=O)OC
InChIInChI=1S/C25H39NO4/c1-7-8-9-13-20-16-23(27)21(15-14-19(4)12-10-11-18(2)3)24(28)22(20)17-26(5)25(29)30-6/h11,14,16,27-28H,7-10,12-13,15,17H2,1-6H3/b19-14+
InChIKeyANUFNEYYLQPBJI-XMHGGMMESA-N
XLogP6.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

methyl 6-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoate
CID 172871958
methyl N-[[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 156751514
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
4-[2-(dimethylamino)ethylsulfonyl]-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744356
N-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylphenyl]sulfonyl-3-oxobutanamide
CID 156744302
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
CID 156744317
2-amino-N-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanyl-3-hydroxypropanamide
CID 156744340
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol
CID 167430943
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate (CID 175940315) is methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1CN(C)C(=O)OC.
What is the InChIKey of methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate?
The InChIKey is ANUFNEYYLQPBJI-XMHGGMMESA-N. The full InChI is InChI=1S/C25H39NO4/c1-7-8-9-13-20-16-23(27)21(15-14-19(4)12-10-11-18(2)3)24(28)22(20)17-26(5)25(29)30-6/h11,14,16,27-28H,7-10,12-13,15,17H2,1-6H3/b19-14+.
What are the key properties of methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate?
methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate has a molecular weight of 417.59 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 175940315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).