(Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid

C16H21NO2 — CID 18466750

IUPAC(Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCN2C
InChIInChI=1S/C16H21NO2/c1-11(9-15(18)19)12-5-6-14-13(10-12)16(2,3)7-8-17(14)4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)/b11-9-
InChIKeyCFZJJJAMIOWQQX-LUAWRHEFSA-N
MW259.35 g/mol
LogP3.29
Rot. Bonds2

About (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid

(Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid (PubChem CID 18466750) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid
PubChem CID18466750
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCN2C
InChIInChI=1S/C16H21NO2/c1-11(9-15(18)19)12-5-6-14-13(10-12)16(2,3)7-8-17(14)4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)/b11-9-
InChIKeyCFZJJJAMIOWQQX-LUAWRHEFSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid?
The IUPAC name of (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid (CID 18466750) is (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid?
The canonical SMILES for (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid is C/C(=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCN2C.
What is the InChIKey of (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid?
The InChIKey is CFZJJJAMIOWQQX-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(9-15(18)19)12-5-6-14-13(10-12)16(2,3)7-8-17(14)4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)/b11-9-.
What are the key properties of (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid?
(Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,4,4-trimethyl-2,3-dihydroquinolin-6-yl)but-2-enoic acid is sourced from PubChem (CID 18466750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).