1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one

C44H69NO4 — CID 141288245

IUPAC1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one
SMILESCCCCCCCCCCCCC(C)(O)C(=O)c1ccc2c(c1)c1cc(C(=O)C(C)(O)CCCCCCCCCCCC)ccc1n2CC
InChIInChI=1S/C44H69NO4/c1-6-9-11-13-15-17-19-21-23-25-31-43(4,48)41(46)35-27-29-39-37(33-35)38-34-36(28-30-40(38)45(39)8-3)42(47)44(5,49)32-26-24-22-20-18-16-14-12-10-7-2/h27-30,33-34,48-49H,6-26,31-32H2,1-5H3
InChIKeySGAADPSYIBODTG-UHFFFAOYSA-N
MW676.04 g/mol
LogP12.30
Rot. Bonds27

About 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one

1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one (PubChem CID 141288245) has the molecular formula C44H69NO4 and a molecular weight of 676.04 g/mol. Its IUPAC name is 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one.

Molecular Properties

Compound Name1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one
PubChem CID141288245
Molecular FormulaC44H69NO4
Molecular Weight676.04 g/mol
Exact Mass675.52
IUPAC Name1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one
SMILESCCCCCCCCCCCCC(C)(O)C(=O)c1ccc2c(c1)c1cc(C(=O)C(C)(O)CCCCCCCCCCCC)ccc1n2CC
InChIInChI=1S/C44H69NO4/c1-6-9-11-13-15-17-19-21-23-25-31-43(4,48)41(46)35-27-29-39-37(33-35)38-34-36(28-30-40(38)45(39)8-3)42(47)44(5,49)32-26-24-22-20-18-16-14-12-10-7-2/h27-30,33-34,48-49H,6-26,31-32H2,1-5H3
InChIKeySGAADPSYIBODTG-UHFFFAOYSA-N
XLogP12.30
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.04
LogP ≤ 512.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one with MolForge

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Related Compounds

1-[4-[bis[4-(2-hydroxy-2-methyltetradecanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methyltetradecan-1-one
CID 141288238
2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 4175151
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
9-ethylcarbazole-3-carboxylic acid
CID 4912869
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
1-[9-[6-[3,6-bis(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-9-yl]hexyl]-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 147279246
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463671
9-ethyl-6-(3-oxobutanoyl)carbazole-3-carboxylic acid
CID 59331093

Frequently Asked Questions

What is the IUPAC name of 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one?
The IUPAC name of 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one (CID 141288245) is 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one.
What is the SMILES notation for 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one?
The canonical SMILES for 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one is CCCCCCCCCCCCC(C)(O)C(=O)c1ccc2c(c1)c1cc(C(=O)C(C)(O)CCCCCCCCCCCC)ccc1n2CC.
What is the InChIKey of 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one?
The InChIKey is SGAADPSYIBODTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69NO4/c1-6-9-11-13-15-17-19-21-23-25-31-43(4,48)41(46)35-27-29-39-37(33-35)38-34-36(28-30-40(38)45(39)8-3)42(47)44(5,49)32-26-24-22-20-18-16-14-12-10-7-2/h27-30,33-34,48-49H,6-26,31-32H2,1-5H3.
What are the key properties of 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one?
1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one has a molecular weight of 676.04 g/mol, XLogP of 12.30, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethyl-6-(2-hydroxy-2-methyltetradecanoyl)carbazol-3-yl]-2-hydroxy-2-methyltetradecan-1-one is sourced from PubChem (CID 141288245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).