(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one

C14H21NO — CID 101122179

IUPAC(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one
SMILESCC(C)=C1CC=C2NC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C14H21NO/c1-9(2)11-5-6-12-14(4,8-11)10(3)7-13(16)15-12/h6,10H,5,7-8H2,1-4H3,(H,15,16)/t10-,14+/m1/s1
InChIKeyLLHBETAOYIGIQT-YGRLFVJLSA-N
MW219.33 g/mol
LogP3.16
Rot. Bonds

About (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one

(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one (PubChem CID 101122179) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one
PubChem CID101122179
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one
SMILESCC(C)=C1CC=C2NC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C14H21NO/c1-9(2)11-5-6-12-14(4,8-11)10(3)7-13(16)15-12/h6,10H,5,7-8H2,1-4H3,(H,15,16)/t10-,14+/m1/s1
InChIKeyLLHBETAOYIGIQT-YGRLFVJLSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one?
The IUPAC name of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one (CID 101122179) is (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one is CC(C)=C1CC=C2NC(=O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one?
The InChIKey is LLHBETAOYIGIQT-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H21NO/c1-9(2)11-5-6-12-14(4,8-11)10(3)7-13(16)15-12/h6,10H,5,7-8H2,1-4H3,(H,15,16)/t10-,14+/m1/s1.
What are the key properties of (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one?
(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 101122179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).