6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid

C27H45NO5 — CID 10004620

IUPAC6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCC(=O)O)c1C
InChIInChI=1S/C27H45NO5/c1-4-5-6-7-8-9-10-11-13-16-24(29)27-21(2)23(18-19-26(32)33)28(22(27)3)20-15-12-14-17-25(30)31/h4-20H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCZWSIYVSJUMUFX-UHFFFAOYSA-N
MW463.66 g/mol
LogP6.87
Rot. Bonds20

About 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid

6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid (PubChem CID 10004620) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid
PubChem CID10004620
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Name6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCC(=O)O)c1C
InChIInChI=1S/C27H45NO5/c1-4-5-6-7-8-9-10-11-13-16-24(29)27-21(2)23(18-19-26(32)33)28(22(27)3)20-15-12-14-17-25(30)31/h4-20H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyCZWSIYVSJUMUFX-UHFFFAOYSA-N
XLogP6.87
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Dodecanoyl-1,3,5-trimethyl-1H-pyrrol-2-yl)-propionic acid
CID 10522757
3-(4-Dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid
CID 57328416
(1,3,5-Trimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 9889102
(1-Ethyl-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10503611
[3,5-Dimethyl-1-(4-methyl-benzyl)-4-octadecanoyl-1H-pyrrol-2-yl]-acetic acid
CID 10530069
(3-Benzyl-1,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10577616
(3,5-Dimethyl-4-octadecanoyl-1-propyl-1H-pyrrol-2-yl)-acetic acid
CID 10766446
(1-Benzyl-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10839409
9-(2-Carboxymethyl-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl)-nonanoic acid
CID 10097158
3-[2-(2-Carboxy-ethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]-propionic acid
CID 10502299
7-[2-(2-Carboxy-ethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]-heptanoic acid
CID 10576604
8-(2-Carboxymethyl-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl)-octanoic acid
CID 10576605

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid (CID 10004620) is 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCC(=O)O)c1C.
What is the InChIKey of 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid?
The InChIKey is CZWSIYVSJUMUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO5/c1-4-5-6-7-8-9-10-11-13-16-24(29)27-21(2)23(18-19-26(32)33)28(22(27)3)20-15-12-14-17-25(30)31/h4-20H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid?
6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid has a molecular weight of 463.66 g/mol, XLogP of 6.87, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]hexanoic acid is sourced from PubChem (CID 10004620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).