2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol

C31H45NO2 — CID 91061625

IUPAC2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol
SMILESCCCCCCCCCCCCCCCCC=Cc1c(C)c(O)c(O)c2c1[nH]c1ccccc12
InChIInChI=1S/C31H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-24(2)30(33)31(34)28-26-22-19-20-23-27(26)32-29(25)28/h18-23,32-34H,3-17H2,1-2H3
InChIKeyCCEPUNNUAHDXRS-UHFFFAOYSA-N
MW463.71 g/mol
LogP9.93
Rot. Bonds16

About 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol

2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol (PubChem CID 91061625) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol.

Molecular Properties

Compound Name2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol
PubChem CID91061625
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol
SMILESCCCCCCCCCCCCCCCCC=Cc1c(C)c(O)c(O)c2c1[nH]c1ccccc12
InChIInChI=1S/C31H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-24(2)30(33)31(34)28-26-22-19-20-23-27(26)32-29(25)28/h18-23,32-34H,3-17H2,1-2H3
InChIKeyCCEPUNNUAHDXRS-UHFFFAOYSA-N
XLogP9.93
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-heptadeca-1,8-dienyl-3-methylnaphthalene-1,4-diol
CID 91097047
1,2,4-trimethyl-3-oct-1-enylbenzene
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2-methyl-3-pentadec-1-enylphenol
CID 69052424
2-[(E)-hept-1-enyl]-1,3-dimethylbenzene
CID 102152874
4-(3-hydroxy-1,2-dimethyl-9H-carbazol-4-yl)-1,2-dimethyl-9H-carbazol-3-ol
CID 14526486
12-bromo-6-pentyl-5,11-dihydroindolo[3,2-b]carbazole
CID 23583607
(E)-6-(2-methyl-1H-indol-3-yl)hex-5-enoic acid
CID 82293705
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495
3-hept-1-enyl-2-methylphenol
CID 140713587
3-dec-1-enylbenzene-1,2-diol
CID 139606028
1-[(E)-dec-1-enyl]naphthalene
CID 11807631
acetylene;2-methyl-3-[(E)-non-1-enyl]phenol
CID 142088594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol?
The IUPAC name of 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol (CID 91061625) is 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol.
What is the SMILES notation for 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol?
The canonical SMILES for 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol is CCCCCCCCCCCCCCCCC=Cc1c(C)c(O)c(O)c2c1[nH]c1ccccc12.
What is the InChIKey of 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol?
The InChIKey is CCEPUNNUAHDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-24(2)30(33)31(34)28-26-22-19-20-23-27(26)32-29(25)28/h18-23,32-34H,3-17H2,1-2H3.
What are the key properties of 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol?
2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol has a molecular weight of 463.71 g/mol, XLogP of 9.93, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octadec-1-enyl-9H-carbazole-3,4-diol is sourced from PubChem (CID 91061625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).