1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one

C28H47NO2 — CID 73105380

IUPAC1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one
SMILESCCCCCC=CCC=CCCCCCCCCCCCCC(=O)c1ccc(CO)[nH]1
InChIInChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)27-24-23-26(25-30)29-27/h6-7,9-10,23-24,29-30H,2-5,8,11-22,25H2,1H3
InChIKeyIZJUDSJAMIDMQP-UHFFFAOYSA-N
MW429.69 g/mol
LogP8.45
Rot. Bonds21

About 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one

1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one (PubChem CID 73105380) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one
PubChem CID73105380
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one
SMILESCCCCCC=CCC=CCCCCCCCCCCCCC(=O)c1ccc(CO)[nH]1
InChIInChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)27-24-23-26(25-30)29-27/h6-7,9-10,23-24,29-30H,2-5,8,11-22,25H2,1H3
InChIKeyIZJUDSJAMIDMQP-UHFFFAOYSA-N
XLogP8.45
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-pentacosa-10,13,16,19,22-pentaenoyl-1H-pyrrole-2-carbaldehyde
CID 72798487
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
1-(1H-imidazol-5-yl)octadec-9-en-1-one
CID 54081693
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one?
The IUPAC name of 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one (CID 73105380) is 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one.
What is the SMILES notation for 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one?
The canonical SMILES for 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one is CCCCCC=CCC=CCCCCCCCCCCCCC(=O)c1ccc(CO)[nH]1.
What is the InChIKey of 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one?
The InChIKey is IZJUDSJAMIDMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)27-24-23-26(25-30)29-27/h6-7,9-10,23-24,29-30H,2-5,8,11-22,25H2,1H3.
What are the key properties of 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one?
1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one has a molecular weight of 429.69 g/mol, XLogP of 8.45, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]tricosa-14,17-dien-1-one is sourced from PubChem (CID 73105380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).