5-dodecanoyl-1-methylpyrrole-3-carbaldehyde

C18H29NO2 — CID 10589685

IUPAC5-dodecanoyl-1-methylpyrrole-3-carbaldehyde
SMILESCCCCCCCCCCCC(=O)c1cc(C=O)cn1C
InChIInChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-10-11-12-18(21)17-13-16(15-20)14-19(17)2/h13-15H,3-12H2,1-2H3
InChIKeyPFNLRNFGKPZBAU-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.94
Rot. Bonds12

About 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde

5-dodecanoyl-1-methylpyrrole-3-carbaldehyde (PubChem CID 10589685) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-dodecanoyl-1-methylpyrrole-3-carbaldehyde
PubChem CID10589685
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name5-dodecanoyl-1-methylpyrrole-3-carbaldehyde
SMILESCCCCCCCCCCCC(=O)c1cc(C=O)cn1C
InChIInChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-10-11-12-18(21)17-13-16(15-20)14-19(17)2/h13-15H,3-12H2,1-2H3
InChIKeyPFNLRNFGKPZBAU-UHFFFAOYSA-N
XLogP4.94
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-nonanoylbenzaldehyde
CID 59691825
1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389
1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
CID 105086496
4-octadec-9-enoylbenzaldehyde
CID 173082747
1-(2-ethylpyrazol-3-yl)nonan-1-one
CID 114972411
1-[2-(difluoromethyl)pyrazol-3-yl]octan-1-one
CID 134286429
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid
CID 57156776

Frequently Asked Questions

What is the IUPAC name of 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde?
The IUPAC name of 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde (CID 10589685) is 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde.
What is the SMILES notation for 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde?
The canonical SMILES for 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde is CCCCCCCCCCCC(=O)c1cc(C=O)cn1C.
What is the InChIKey of 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde?
The InChIKey is PFNLRNFGKPZBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-4-5-6-7-8-9-10-11-12-18(21)17-13-16(15-20)14-19(17)2/h13-15H,3-12H2,1-2H3.
What are the key properties of 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde?
5-dodecanoyl-1-methylpyrrole-3-carbaldehyde has a molecular weight of 291.44 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecanoyl-1-methylpyrrole-3-carbaldehyde is sourced from PubChem (CID 10589685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).