12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal

C22H38BrNO4 — CID 173129094

IUPAC12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal
SMILESCCCC(Br)C1C(=O)CCCC1CCCCCCCC(CCCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H38BrNO4/c1-2-11-20(23)22-18(13-10-16-21(22)26)12-6-4-3-5-7-14-19(24(27)28)15-8-9-17-25/h17-20,22H,2-16H2,1H3
InChIKeyHLZKMHRYDLXMCJ-UHFFFAOYSA-N
MW460.45 g/mol
LogP6.28
Rot. Bonds16

About 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal

12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal (PubChem CID 173129094) has the molecular formula C22H38BrNO4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal.

Molecular Properties

Compound Name12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal
PubChem CID173129094
Molecular FormulaC22H38BrNO4
Molecular Weight460.45 g/mol
Exact Mass459.20
IUPAC Name12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal
SMILESCCCC(Br)C1C(=O)CCCC1CCCCCCCC(CCCC=O)[N+](=O)[O-]
InChIInChI=1S/C22H38BrNO4/c1-2-11-20(23)22-18(13-10-16-21(22)26)12-6-4-3-5-7-14-19(24(27)28)15-8-9-17-25/h17-20,22H,2-16H2,1H3
InChIKeyHLZKMHRYDLXMCJ-UHFFFAOYSA-N
XLogP6.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal
CID 91704694
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
5-nitrononadecane
CID 167528506
2-decylcyclopentan-1-one
CID 12823821
2-octylcyclohexane-1,3-dione
CID 102322610
2-heptylcyclopentan-1-one;2-(2-pentylcyclopentyl)acetic acid
CID 18690762
2-[(2-oxocyclopentyl)methyl]decanal
CID 15889850
13-[(1S,2R)-2-icosylcyclopropyl]tridecanal
CID 11295341
8-nitropentadec-1-ene
CID 123331556
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243
(2S)-2-[(2S)-1-nitrononan-2-yl]cyclohexan-1-one
CID 135009691

Frequently Asked Questions

What is the IUPAC name of 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal?
The IUPAC name of 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal (CID 173129094) is 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal.
What is the SMILES notation for 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal?
The canonical SMILES for 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal is CCCC(Br)C1C(=O)CCCC1CCCCCCCC(CCCC=O)[N+](=O)[O-].
What is the InChIKey of 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal?
The InChIKey is HLZKMHRYDLXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38BrNO4/c1-2-11-20(23)22-18(13-10-16-21(22)26)12-6-4-3-5-7-14-19(24(27)28)15-8-9-17-25/h17-20,22H,2-16H2,1H3.
What are the key properties of 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal?
12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal has a molecular weight of 460.45 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal is sourced from PubChem (CID 173129094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).