N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide

C22H31NO2 — CID 15157356

IUPACN-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide
SMILESC=CC(C)c1cc(C)c2c(c1O)C(N(C)C(C)=O)C1(C)CCCCC21
InChIInChI=1S/C22H31NO2/c1-7-13(2)16-12-14(3)18-17-10-8-9-11-22(17,5)21(19(18)20(16)25)23(6)15(4)24/h7,12-13,17,21,25H,1,8-11H2,2-6H3
InChIKeyQSXWARWGBZNKCR-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.19
Rot. Bonds3

About N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide

N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide (PubChem CID 15157356) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide
PubChem CID15157356
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide
SMILESC=CC(C)c1cc(C)c2c(c1O)C(N(C)C(C)=O)C1(C)CCCCC21
InChIInChI=1S/C22H31NO2/c1-7-13(2)16-12-14(3)18-17-10-8-9-11-22(17,5)21(19(18)20(16)25)23(6)15(4)24/h7,12-13,17,21,25H,1,8-11H2,2-6H3
InChIKeyQSXWARWGBZNKCR-UHFFFAOYSA-N
XLogP5.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide?
The IUPAC name of N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide (CID 15157356) is N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide.
What is the SMILES notation for N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide?
The canonical SMILES for N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide is C=CC(C)c1cc(C)c2c(c1O)C(N(C)C(C)=O)C1(C)CCCCC21.
What is the InChIKey of N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide?
The InChIKey is QSXWARWGBZNKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-7-13(2)16-12-14(3)18-17-10-8-9-11-22(17,5)21(19(18)20(16)25)23(6)15(4)24/h7,12-13,17,21,25H,1,8-11H2,2-6H3.
What are the key properties of N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide?
N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide has a molecular weight of 341.50 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-but-3-en-2-yl-8-hydroxy-5,9a-dimethyl-1,2,3,4,4a,9-hexahydrofluoren-9-yl)-N-methylacetamide is sourced from PubChem (CID 15157356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).