4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile

C19H29NO3 — CID 70617034

IUPAC4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
SMILESCCC12CCC3(O)OC(CCCC#N)CCC3C1CCCC2=O
InChIInChI=1S/C19H29NO3/c1-2-18-11-12-19(22)16(15(18)7-5-8-17(18)21)10-9-14(23-19)6-3-4-13-20/h14-16,22H,2-12H2,1H3
InChIKeyXNCVCHMWOIQGNJ-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.72
Rot. Bonds4

About 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile

4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile (PubChem CID 70617034) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
PubChem CID70617034
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
SMILESCCC12CCC3(O)OC(CCCC#N)CCC3C1CCCC2=O
InChIInChI=1S/C19H29NO3/c1-2-18-11-12-19(22)16(15(18)7-5-8-17(18)21)10-9-14(23-19)6-3-4-13-20/h14-16,22H,2-12H2,1H3
InChIKeyXNCVCHMWOIQGNJ-UHFFFAOYSA-N
XLogP3.72
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile 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 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
The IUPAC name of 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile (CID 70617034) is 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile.
What is the SMILES notation for 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
The canonical SMILES for 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile is CCC12CCC3(O)OC(CCCC#N)CCC3C1CCCC2=O.
What is the InChIKey of 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
The InChIKey is XNCVCHMWOIQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-18-11-12-19(22)16(15(18)7-5-8-17(18)21)10-9-14(23-19)6-3-4-13-20/h14-16,22H,2-12H2,1H3.
What are the key properties of 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile has a molecular weight of 319.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6a-ethyl-4a-hydroxy-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile is sourced from PubChem (CID 70617034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).