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

C24H39NO5 — CID 10502299

IUPAC3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCC(=O)O)c1C
InChIInChI=1S/C24H39NO5/c1-4-5-6-7-8-9-10-11-12-13-21(26)24-18(2)20(14-15-22(27)28)25(19(24)3)17-16-23(29)30/h4-17H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyCKCWVWCTPJLJLY-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.70
Rot. Bonds17

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

3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid (PubChem CID 10502299) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid
PubChem CID10502299
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCC(=O)O)c1C
InChIInChI=1S/C24H39NO5/c1-4-5-6-7-8-9-10-11-12-13-21(26)24-18(2)20(14-15-22(27)28)25(19(24)3)17-16-23(29)30/h4-17H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyCKCWVWCTPJLJLY-UHFFFAOYSA-N
XLogP5.70
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.70
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
6-[2-(2-Carboxy-ethyl)-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl]-hexanoic acid
CID 10004620
9-(2-Carboxymethyl-4-dodecanoyl-3,5-dimethyl-pyrrol-1-yl)-nonanoic acid
CID 10097158
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 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid (CID 10502299) is 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCC(=O)O)c1C.
What is the InChIKey of 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid?
The InChIKey is CKCWVWCTPJLJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-4-5-6-7-8-9-10-11-12-13-21(26)24-18(2)20(14-15-22(27)28)25(19(24)3)17-16-23(29)30/h4-17H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid?
3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid has a molecular weight of 421.58 g/mol, XLogP of 5.70, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 10502299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).