2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal

C21H38O2 — CID 10853318

IUPAC2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal
SMILESCCCCCCCCC(C=O)CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C21H38O2/c1-5-6-7-8-9-10-11-17(16-22)14-18-15-19(21(2,3)4)12-13-20(18)23/h16-19H,5-15H2,1-4H3
InChIKeyBAQVFSUGQSMQNB-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.97
Rot. Bonds10

About 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal

2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal (PubChem CID 10853318) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal
PubChem CID10853318
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal
SMILESCCCCCCCCC(C=O)CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C21H38O2/c1-5-6-7-8-9-10-11-17(16-22)14-18-15-19(21(2,3)4)12-13-20(18)23/h16-19H,5-15H2,1-4H3
InChIKeyBAQVFSUGQSMQNB-UHFFFAOYSA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxocyclopentyl)methyl]decanal
CID 15889850
(2S)-2-[[(1R)-2-oxocyclooctyl]methyl]decanal
CID 10589923
(2R)-2-[[(1R)-2-oxocyclooctyl]methyl]decanal
CID 10780179
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
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4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
CID 66047404
4-tert-butyl-2-[[cyclopentyl(ethyl)amino]methyl]cyclohexan-1-one
CID 62613194
4-tert-butyl-2-[[ethyl(methyl)amino]methyl]cyclohexan-1-one
CID 62612694
2-but-3-enyl-4-tert-butylcyclohexan-1-one
CID 13032700
4-tert-butyl-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]cyclohexan-1-one
CID 62612713
2-ethylheptadecanal
CID 18629573
4-tert-butyl-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexan-1-one
CID 112664604

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal?
The IUPAC name of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal (CID 10853318) is 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal.
What is the SMILES notation for 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal?
The canonical SMILES for 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal is CCCCCCCCC(C=O)CC1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal?
The InChIKey is BAQVFSUGQSMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-5-6-7-8-9-10-11-17(16-22)14-18-15-19(21(2,3)4)12-13-20(18)23/h16-19H,5-15H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal?
2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal has a molecular weight of 322.53 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal is sourced from PubChem (CID 10853318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).