2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid

C14H23NO2 — CID 123654210

IUPAC2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid
SMILESCCCN(CCC)C(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C14H23NO2/c1-3-10-15(11-4-2)13(14(16)17)12-8-6-5-7-9-12/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,16,17)
InChIKeyUWKYNJULDNCVDX-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.84
Rot. Bonds7

About 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid

2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid (PubChem CID 123654210) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid
PubChem CID123654210
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid
SMILESCCCN(CCC)C(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C14H23NO2/c1-3-10-15(11-4-2)13(14(16)17)12-8-6-5-7-9-12/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,16,17)
InChIKeyUWKYNJULDNCVDX-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid (CID 123654210) is 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid is CCCN(CCC)C(C(=O)O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid?
The InChIKey is UWKYNJULDNCVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-10-15(11-4-2)13(14(16)17)12-8-6-5-7-9-12/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,16,17).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid?
2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid has a molecular weight of 237.34 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid is sourced from PubChem (CID 123654210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).