methyl 1-tetradecylpyrrole-3-carboxylate

C20H35NO2 — CID 155368040

IUPACmethyl 1-tetradecylpyrrole-3-carboxylate
SMILESCCCCCCCCCCCCCCn1ccc(C(=O)OC)c1
InChIInChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-19(18-21)20(22)23-2/h15,17-18H,3-14,16H2,1-2H3
InChIKeyODVYQKQZYQQOSY-UHFFFAOYSA-N
MW321.50 g/mol
LogP5.98
Rot. Bonds14

About methyl 1-tetradecylpyrrole-3-carboxylate

methyl 1-tetradecylpyrrole-3-carboxylate (PubChem CID 155368040) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is methyl 1-tetradecylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-tetradecylpyrrole-3-carboxylate
PubChem CID155368040
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Namemethyl 1-tetradecylpyrrole-3-carboxylate
SMILESCCCCCCCCCCCCCCn1ccc(C(=O)OC)c1
InChIInChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-19(18-21)20(22)23-2/h15,17-18H,3-14,16H2,1-2H3
InChIKeyODVYQKQZYQQOSY-UHFFFAOYSA-N
XLogP5.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate
CID 146261082
methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate
CID 155368026
benzyl 1-butylpyrrole-3-carboxylate
CID 162515567
1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate
CID 155368010
(1-heptylpyrrol-3-yl)methanol
CID 66399953
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
1-[3-(2-methoxyethoxy)propyl]pyrrole-3-carboxylic acid
CID 103410362
1-(1-propylpyrrol-3-yl)ethanone
CID 15439782
hexane;methyl 4-methylbenzoate
CID 143689226
1-propylpyrrole-3-carboxylic acid
CID 70182484
methyl 4-nonanoylbenzoate
CID 70923237
3-amino-1-heptylpyridin-4-one
CID 82990837

Frequently Asked Questions

What is the IUPAC name of methyl 1-tetradecylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-tetradecylpyrrole-3-carboxylate (CID 155368040) is methyl 1-tetradecylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-tetradecylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-tetradecylpyrrole-3-carboxylate is CCCCCCCCCCCCCCn1ccc(C(=O)OC)c1.
What is the InChIKey of methyl 1-tetradecylpyrrole-3-carboxylate?
The InChIKey is ODVYQKQZYQQOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-19(18-21)20(22)23-2/h15,17-18H,3-14,16H2,1-2H3.
What are the key properties of methyl 1-tetradecylpyrrole-3-carboxylate?
methyl 1-tetradecylpyrrole-3-carboxylate has a molecular weight of 321.50 g/mol, XLogP of 5.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tetradecylpyrrole-3-carboxylate is sourced from PubChem (CID 155368040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).