1-decyl-10-hexyl-3,10a-dihydroacridin-2-one

C29H43NO — CID 87327069

IUPAC1-decyl-10-hexyl-3,10a-dihydroacridin-2-one
SMILESCCCCCCCCCCC1=C2C=C3C=CC=CC3N(CCCCCC)C2=CCC1=O
InChIInChI=1S/C29H43NO/c1-3-5-7-9-10-11-12-13-18-25-26-23-24-17-14-15-19-27(24)30(22-16-8-6-4-2)28(26)20-21-29(25)31/h14-15,17,19-20,23,27H,3-13,16,18,21-22H2,1-2H3
InChIKeyKHTKSKMZLGGHCM-UHFFFAOYSA-N
MW421.67 g/mol
LogP7.99
Rot. Bonds14

About 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one

1-decyl-10-hexyl-3,10a-dihydroacridin-2-one (PubChem CID 87327069) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one.

Molecular Properties

Compound Name1-decyl-10-hexyl-3,10a-dihydroacridin-2-one
PubChem CID87327069
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name1-decyl-10-hexyl-3,10a-dihydroacridin-2-one
SMILESCCCCCCCCCCC1=C2C=C3C=CC=CC3N(CCCCCC)C2=CCC1=O
InChIInChI=1S/C29H43NO/c1-3-5-7-9-10-11-12-13-18-25-26-23-24-17-14-15-19-27(24)30(22-16-8-6-4-2)28(26)20-21-29(25)31/h14-15,17,19-20,23,27H,3-13,16,18,21-22H2,1-2H3
InChIKeyKHTKSKMZLGGHCM-UHFFFAOYSA-N
XLogP7.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one?
The IUPAC name of 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one (CID 87327069) is 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one.
What is the SMILES notation for 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one?
The canonical SMILES for 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one is CCCCCCCCCCC1=C2C=C3C=CC=CC3N(CCCCCC)C2=CCC1=O.
What is the InChIKey of 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one?
The InChIKey is KHTKSKMZLGGHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO/c1-3-5-7-9-10-11-12-13-18-25-26-23-24-17-14-15-19-27(24)30(22-16-8-6-4-2)28(26)20-21-29(25)31/h14-15,17,19-20,23,27H,3-13,16,18,21-22H2,1-2H3.
What are the key properties of 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one?
1-decyl-10-hexyl-3,10a-dihydroacridin-2-one has a molecular weight of 421.67 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-10-hexyl-3,10a-dihydroacridin-2-one is sourced from PubChem (CID 87327069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).