2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde

C10H16O — CID 11228964

IUPAC2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
SMILES[13CH3][13C]1=[13C]([13CH]=O)[13C]([13CH3])([13CH3])[13CH2][13CH2][13CH2]1
InChIInChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
InChIKeyMOQGCGNUWBPGTQ-IIYFYTTLSA-N
MW162.16 g/mol
LogP2.71
Rot. Bonds1

About 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde

2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde (PubChem CID 11228964) has the molecular formula C10H16O and a molecular weight of 162.16 g/mol. Its IUPAC name is 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
PubChem CID11228964
Molecular FormulaC10H16O
Molecular Weight162.16 g/mol
Exact Mass162.15
IUPAC Name2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
SMILES[13CH3][13C]1=[13C]([13CH]=O)[13C]([13CH3])([13CH3])[13CH2][13CH2][13CH2]1
InChIInChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
InChIKeyMOQGCGNUWBPGTQ-IIYFYTTLSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylcyclohex-2-ene-1,2-dicarbaldehyde
CID 14778498
(2E,4E,6E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 15517576
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 59086530
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde
CID 121014603
N,N-dimethyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethenamine
CID 57117640
(2Z,4E)-3-chloro-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 10776362
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
N-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)methanimine
CID 54537345
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095

Frequently Asked Questions

What is the IUPAC name of 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde?
The IUPAC name of 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde (CID 11228964) is 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde?
The canonical SMILES for 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde is [13CH3][13C]1=[13C]([13CH]=O)[13C]([13CH3])([13CH3])[13CH2][13CH2][13CH2]1.
What is the InChIKey of 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde?
The InChIKey is MOQGCGNUWBPGTQ-IIYFYTTLSA-N. The full InChI is InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1.
What are the key properties of 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde?
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde has a molecular weight of 162.16 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 11228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).