2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid

C21H33NO2 — CID 155725884

IUPAC2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid
SMILESCC(C)C.CCCC/C(=C\c1cc2c(nc1C)CCCC2)C(=O)O
InChIInChI=1S/C17H23NO2.C4H10/c1-3-4-7-14(17(19)20)11-15-10-13-8-5-6-9-16(13)18-12(15)2;1-4(2)3/h10-11H,3-9H2,1-2H3,(H,19,20);4H,1-3H3/b14-11+;
InChIKeyDXYSPSXCAUOCSL-JHGYPSGKSA-N
MW331.50 g/mol
LogP5.59
Rot. Bonds5

About 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid

2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid (PubChem CID 155725884) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid.

Molecular Properties

Compound Name2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid
PubChem CID155725884
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid
SMILESCC(C)C.CCCC/C(=C\c1cc2c(nc1C)CCCC2)C(=O)O
InChIInChI=1S/C17H23NO2.C4H10/c1-3-4-7-14(17(19)20)11-15-10-13-8-5-6-9-16(13)18-12(15)2;1-4(2)3/h10-11H,3-9H2,1-2H3,(H,19,20);4H,1-3H3/b14-11+;
InChIKeyDXYSPSXCAUOCSL-JHGYPSGKSA-N
XLogP5.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid with MolForge

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Related Compounds

2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbaldehyde
CID 82415425
2-methyl-3-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 20824284
2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 84684770
(2E)-2-benzylidenehexanoic acid
CID 5354388
benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone
CID 155725705
2-cyclohexylidenehexanoic acid
CID 11446907
N-[(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methyl]propan-1-amine
CID 82452222
ethyl 2-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
CID 116533140
2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinoline-3-carbaldehyde
CID 163905685
2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 116533417
2-[1-(dimethylamino)propan-2-yl-ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 103191853
N-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]pentanamide
CID 113081601

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid?
The IUPAC name of 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid (CID 155725884) is 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid.
What is the SMILES notation for 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid?
The canonical SMILES for 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid is CC(C)C.CCCC/C(=C\c1cc2c(nc1C)CCCC2)C(=O)O.
What is the InChIKey of 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid?
The InChIKey is DXYSPSXCAUOCSL-JHGYPSGKSA-N. The full InChI is InChI=1S/C17H23NO2.C4H10/c1-3-4-7-14(17(19)20)11-15-10-13-8-5-6-9-16(13)18-12(15)2;1-4(2)3/h10-11H,3-9H2,1-2H3,(H,19,20);4H,1-3H3/b14-11+;.
What are the key properties of 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid?
2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid has a molecular weight of 331.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;(2E)-2-[(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]hexanoic acid is sourced from PubChem (CID 155725884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).