2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride

C22H38ClNO3 — CID 54124815

IUPAC2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride
SMILESCCCCCCCCCCCCC(CCCCn1c(O)ccc1O)C(=O)Cl
InChIInChI=1S/C22H38ClNO3/c1-2-3-4-5-6-7-8-9-10-11-14-19(22(23)27)15-12-13-18-24-20(25)16-17-21(24)26/h16-17,19,25-26H,2-15,18H2,1H3
InChIKeyNQEVTKALAHYMBU-UHFFFAOYSA-N
MW400.00 g/mol
LogP6.76
Rot. Bonds17

About 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride

2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride (PubChem CID 54124815) has the molecular formula C22H38ClNO3 and a molecular weight of 400.00 g/mol. Its IUPAC name is 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride.

Molecular Properties

Compound Name2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride
PubChem CID54124815
Molecular FormulaC22H38ClNO3
Molecular Weight400.00 g/mol
Exact Mass399.25
IUPAC Name2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride
SMILESCCCCCCCCCCCCC(CCCCn1c(O)ccc1O)C(=O)Cl
InChIInChI=1S/C22H38ClNO3/c1-2-3-4-5-6-7-8-9-10-11-14-19(22(23)27)15-12-13-18-24-20(25)16-17-21(24)26/h16-17,19,25-26H,2-15,18H2,1H3
InChIKeyNQEVTKALAHYMBU-UHFFFAOYSA-N
XLogP6.76
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.00
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-Dihydroxypyrrol-1-yl)methyl]cyclohexane-1-carbaldehyde
CID 53862832
2-[4-(2,5-Dihydroxypyrrol-1-yl)butyl]tetradecanoic acid
CID 53923891
1-[4-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
CID 90976462
1-[12-(1,2,2,6,6-Pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
CID 91128703
1-(2,5-Dihydroxypyrrol-1-yl)-7-methyloctan-1-one
CID 91143291
7-(2,5-Dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
1-(2,5-Dihydroxypyrrol-1-yl)-6-hexan-2-yl-7-methylundecan-1-one
CID 91596754
12-(2,5-Dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
CID 123151641

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride?
The IUPAC name of 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride (CID 54124815) is 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride.
What is the SMILES notation for 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride?
The canonical SMILES for 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride is CCCCCCCCCCCCC(CCCCn1c(O)ccc1O)C(=O)Cl.
What is the InChIKey of 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride?
The InChIKey is NQEVTKALAHYMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClNO3/c1-2-3-4-5-6-7-8-9-10-11-14-19(22(23)27)15-12-13-18-24-20(25)16-17-21(24)26/h16-17,19,25-26H,2-15,18H2,1H3.
What are the key properties of 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride?
2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride has a molecular weight of 400.00 g/mol, XLogP of 6.76, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydroxypyrrol-1-yl)butyl]tetradecanoyl chloride is sourced from PubChem (CID 54124815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).