2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid

C16H27NO2 — CID 68633234

IUPAC2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid
SMILESCCCCCCCc1c[nH]c(CC(CC)C(=O)O)c1
InChIInChI=1S/C16H27NO2/c1-3-5-6-7-8-9-13-10-15(17-12-13)11-14(4-2)16(18)19/h10,12,14,17H,3-9,11H2,1-2H3,(H,18,19)
InChIKeyYVGNVLNTUCKUHR-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.18
Rot. Bonds10

About 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid

2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid (PubChem CID 68633234) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid
PubChem CID68633234
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid
SMILESCCCCCCCc1c[nH]c(CC(CC)C(=O)O)c1
InChIInChI=1S/C16H27NO2/c1-3-5-6-7-8-9-13-10-15(17-12-13)11-14(4-2)16(18)19/h10,12,14,17H,3-9,11H2,1-2H3,(H,18,19)
InChIKeyYVGNVLNTUCKUHR-UHFFFAOYSA-N
XLogP4.18
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tridecyl-1H-pyrrole-2-carboxylic acid
CID 146156848
3-(4-butyl-1H-pyrrol-2-yl)-2-oxopropanoic acid
CID 59933740
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylhexanoic acid;hexadecane
CID 174408772
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
3,5-dihexylbenzoic acid
CID 141246135
2-ethyl-7-(4-methylphenyl)heptanoic acid
CID 67371360
3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 142604481
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732

Frequently Asked Questions

What is the IUPAC name of 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid (CID 68633234) is 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid is CCCCCCCc1c[nH]c(CC(CC)C(=O)O)c1.
What is the InChIKey of 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid?
The InChIKey is YVGNVLNTUCKUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-5-6-7-8-9-13-10-15(17-12-13)11-14(4-2)16(18)19/h10,12,14,17H,3-9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid?
2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid has a molecular weight of 265.40 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-heptyl-1H-pyrrol-2-yl)methyl]butanoic acid is sourced from PubChem (CID 68633234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).