2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal

C21H38O2 — CID 135236009

IUPAC2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal
SMILESCC1=CCCC(C)C1C=O.CCCCCCCCCCCC=O
InChIInChI=1S/C12H24O.C9H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-7-4-3-5-8(2)9(7)6-10/h12H,2-11H2,1H3;4,6,8-9H,3,5H2,1-2H3
InChIKeyQMRDVGLKVJSULJ-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.28
Rot. Bonds11

About 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal

2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal (PubChem CID 135236009) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal.

Molecular Properties

Compound Name2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal
PubChem CID135236009
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal
SMILESCC1=CCCC(C)C1C=O.CCCCCCCCCCCC=O
InChIInChI=1S/C12H24O.C9H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-7-4-3-5-8(2)9(7)6-10/h12H,2-11H2,1H3;4,6,8-9H,3,5H2,1-2H3
InChIKeyQMRDVGLKVJSULJ-UHFFFAOYSA-N
XLogP6.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal?
The IUPAC name of 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal (CID 135236009) is 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal.
What is the SMILES notation for 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal?
The canonical SMILES for 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal is CC1=CCCC(C)C1C=O.CCCCCCCCCCCC=O.
What is the InChIKey of 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal?
The InChIKey is QMRDVGLKVJSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O.C9H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-7-4-3-5-8(2)9(7)6-10/h12H,2-11H2,1H3;4,6,8-9H,3,5H2,1-2H3.
What are the key properties of 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal?
2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal has a molecular weight of 322.53 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylcyclohex-2-ene-1-carbaldehyde;dodecanal is sourced from PubChem (CID 135236009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).