1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione

C30H52O3 — CID 59435270

IUPAC1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione
SMILESCCCCCCCCC(=O)CCCCCCCCC(=O)CCCCC1CCC2CC(=O)CC12
InChIInChI=1S/C30H52O3/c1-2-3-4-5-8-11-17-27(31)18-12-9-6-7-10-13-19-28(32)20-15-14-16-25-21-22-26-23-29(33)24-30(25)26/h25-26,30H,2-24H2,1H3
InChIKeyIEDGCRYAPMHTDO-UHFFFAOYSA-N
MW460.74 g/mol
LogP8.56
Rot. Bonds21

About 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione

1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione (PubChem CID 59435270) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione.

Molecular Properties

Compound Name1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione
PubChem CID59435270
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione
SMILESCCCCCCCCC(=O)CCCCCCCCC(=O)CCCCC1CCC2CC(=O)CC12
InChIInChI=1S/C30H52O3/c1-2-3-4-5-8-11-17-27(31)18-12-9-6-7-10-13-19-28(32)20-15-14-16-25-21-22-26-23-29(33)24-30(25)26/h25-26,30H,2-24H2,1H3
InChIKeyIEDGCRYAPMHTDO-UHFFFAOYSA-N
XLogP8.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione with MolForge

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Related Compounds

1-[(3aS,5R,6aR)-4,5,6-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]octadecan-5-one
CID 70879109
1-cyclopropyltritriacontan-16-one
CID 175774225
1-[3-heptyl-2-(2-oxononyl)cyclopentyl]nonan-2-one
CID 153430167
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentacosan-7-one
CID 54551687
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione?
The IUPAC name of 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione (CID 59435270) is 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione.
What is the SMILES notation for 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione?
The canonical SMILES for 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione is CCCCCCCCC(=O)CCCCCCCCC(=O)CCCCC1CCC2CC(=O)CC12.
What is the InChIKey of 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione?
The InChIKey is IEDGCRYAPMHTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-2-3-4-5-8-11-17-27(31)18-12-9-6-7-10-13-19-28(32)20-15-14-16-25-21-22-26-23-29(33)24-30(25)26/h25-26,30H,2-24H2,1H3.
What are the key properties of 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione?
1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione has a molecular weight of 460.74 g/mol, XLogP of 8.56, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl)docosane-5,14-dione is sourced from PubChem (CID 59435270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).