9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid

C29H49NO5 — CID 10097158

IUPAC9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCCC(=O)O)c1C
InChIInChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-13-16-19-26(31)29-23(2)25(22-28(34)35)30(24(29)3)21-18-15-12-11-14-17-20-27(32)33/h4-22H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyTXLAYHRRPXBCIZ-UHFFFAOYSA-N
MW491.71 g/mol
LogP7.65
Rot. Bonds22

About 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid

9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid (PubChem CID 10097158) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid.

Molecular Properties

Compound Name9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid
PubChem CID10097158
Molecular FormulaC29H49NO5
Molecular Weight491.71 g/mol
Exact Mass491.36
IUPAC Name9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCCC(=O)O)c1C
InChIInChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-13-16-19-26(31)29-23(2)25(22-28(34)35)30(24(29)3)21-18-15-12-11-14-17-20-27(32)33/h4-22H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyTXLAYHRRPXBCIZ-UHFFFAOYSA-N
XLogP7.65
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 57.65
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
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 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid?
The IUPAC name of 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid (CID 10097158) is 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid.
What is the SMILES notation for 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid?
The canonical SMILES for 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCCC(=O)O)c1C.
What is the InChIKey of 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid?
The InChIKey is TXLAYHRRPXBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-13-16-19-26(31)29-23(2)25(22-28(34)35)30(24(29)3)21-18-15-12-11-14-17-20-27(32)33/h4-22H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid?
9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid has a molecular weight of 491.71 g/mol, XLogP of 7.65, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]nonanoic acid is sourced from PubChem (CID 10097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).