(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one

C23H29NO2 — CID 145280980

IUPAC(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one
SMILESCC1(C)C2=C(CCC(C(=O)/C(CC3CCCC3)=N/O)=C2)C2=CC=CCC21
InChIInChI=1S/C23H29NO2/c1-23(2)19-10-6-5-9-17(19)18-12-11-16(14-20(18)23)22(25)21(24-26)13-15-7-3-4-8-15/h5-6,9,14-15,19,26H,3-4,7-8,10-13H2,1-2H3/b24-21+
InChIKeyYAMSRDFPQBNRBK-DARPEHSRSA-N
MW351.49 g/mol
LogP5.53
Rot. Bonds4

About (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one

(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one (PubChem CID 145280980) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one.

Molecular Properties

Compound Name(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one
PubChem CID145280980
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one
SMILESCC1(C)C2=C(CCC(C(=O)/C(CC3CCCC3)=N/O)=C2)C2=CC=CCC21
InChIInChI=1S/C23H29NO2/c1-23(2)19-10-6-5-9-17(19)18-12-11-16(14-20(18)23)22(25)21(24-26)13-15-7-3-4-8-15/h5-6,9,14-15,19,26H,3-4,7-8,10-13H2,1-2H3/b24-21+
InChIKeyYAMSRDFPQBNRBK-DARPEHSRSA-N
XLogP5.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one?
The IUPAC name of (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one (CID 145280980) is (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one.
What is the SMILES notation for (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one?
The canonical SMILES for (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one is CC1(C)C2=C(CCC(C(=O)/C(CC3CCCC3)=N/O)=C2)C2=CC=CCC21.
What is the InChIKey of (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one?
The InChIKey is YAMSRDFPQBNRBK-DARPEHSRSA-N. The full InChI is InChI=1S/C23H29NO2/c1-23(2)19-10-6-5-9-17(19)18-12-11-16(14-20(18)23)22(25)21(24-26)13-15-7-3-4-8-15/h5-6,9,14-15,19,26H,3-4,7-8,10-13H2,1-2H3/b24-21+.
What are the key properties of (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one?
(2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one has a molecular weight of 351.49 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-cyclopentyl-1-(9,9-dimethyl-3,4,8,8a-tetrahydrofluoren-2-yl)-2-hydroxyiminopropan-1-one is sourced from PubChem (CID 145280980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).