1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione

C22H35NO2 — CID 91045740

IUPAC1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione
SMILES[H]/N=C(/C(=O)CCCC(=O)C1=CCCC2CCCCC2CC1)C(C)(C)C
InChIInChI=1S/C22H35NO2/c1-22(2,3)21(23)20(25)13-7-12-19(24)18-11-6-10-16-8-4-5-9-17(16)14-15-18/h11,16-17,23H,4-10,12-15H2,1-3H3/b18-11?,23-21-
InChIKeyHKJNDFAJGJXYDK-DMLOCMGESA-N
MW345.53 g/mol
LogP5.67
Rot. Bonds6

About 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione

1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione (PubChem CID 91045740) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione
PubChem CID91045740
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione
SMILES[H]/N=C(/C(=O)CCCC(=O)C1=CCCC2CCCCC2CC1)C(C)(C)C
InChIInChI=1S/C22H35NO2/c1-22(2,3)21(23)20(25)13-7-12-19(24)18-11-6-10-16-8-4-5-9-17(16)14-15-18/h11,16-17,23H,4-10,12-15H2,1-3H3/b18-11?,23-21-
InChIKeyHKJNDFAJGJXYDK-DMLOCMGESA-N
XLogP5.67
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.67
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'}

Analyze 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione?
The IUPAC name of 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione (CID 91045740) is 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione is [H]/N=C(/C(=O)CCCC(=O)C1=CCCC2CCCCC2CC1)C(C)(C)C.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione?
The InChIKey is HKJNDFAJGJXYDK-DMLOCMGESA-N. The full InChI is InChI=1S/C22H35NO2/c1-22(2,3)21(23)20(25)13-7-12-19(24)18-11-6-10-16-8-4-5-9-17(16)14-15-18/h11,16-17,23H,4-10,12-15H2,1-3H3/b18-11?,23-21-.
What are the key properties of 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione?
1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione has a molecular weight of 345.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,9,10,10a-decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione is sourced from PubChem (CID 91045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).