1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid

C19H27NO2 — CID 174250196

IUPAC1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid
SMILESCCCCC(C)C1(CCn2cccc2C(=O)O)C=CC=CC1
InChIInChI=1S/C19H27NO2/c1-3-4-9-16(2)19(11-6-5-7-12-19)13-15-20-14-8-10-17(20)18(21)22/h5-8,10-11,14,16H,3-4,9,12-13,15H2,1-2H3,(H,21,22)
InChIKeyRHRSHHLYQGXTBR-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.91
Rot. Bonds8

About 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid

1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 174250196) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid
PubChem CID174250196
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid
SMILESCCCCC(C)C1(CCn2cccc2C(=O)O)C=CC=CC1
InChIInChI=1S/C19H27NO2/c1-3-4-9-16(2)19(11-6-5-7-12-19)13-15-20-14-8-10-17(20)18(21)22/h5-8,10-11,14,16H,3-4,9,12-13,15H2,1-2H3,(H,21,22)
InChIKeyRHRSHHLYQGXTBR-UHFFFAOYSA-N
XLogP4.91
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid (CID 174250196) is 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid is CCCCC(C)C1(CCn2cccc2C(=O)O)C=CC=CC1.
What is the InChIKey of 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is RHRSHHLYQGXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-3-4-9-16(2)19(11-6-5-7-12-19)13-15-20-14-8-10-17(20)18(21)22/h5-8,10-11,14,16H,3-4,9,12-13,15H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid?
1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 174250196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).