5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

C13H21NO — CID 174376060

IUPAC5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1C(C=O)C=CC(C)(C)C1CN(C)C
InChIInChI=1S/C13H21NO/c1-10-11(9-15)6-7-13(2,3)12(10)8-14(4)5/h6-7,9,11-12H,1,8H2,2-5H3
InChIKeyWVQMTPMPMSDULO-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.13
Rot. Bonds3

About 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde

5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (PubChem CID 174376060) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
PubChem CID174376060
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
SMILESC=C1C(C=O)C=CC(C)(C)C1CN(C)C
InChIInChI=1S/C13H21NO/c1-10-11(9-15)6-7-13(2,3)12(10)8-14(4)5/h6-7,9,11-12H,1,8H2,2-5H3
InChIKeyWVQMTPMPMSDULO-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde (CID 174376060) is 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is C=C1C(C=O)C=CC(C)(C)C1CN(C)C.
What is the InChIKey of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
The InChIKey is WVQMTPMPMSDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-11(9-15)6-7-13(2,3)12(10)8-14(4)5/h6-7,9,11-12H,1,8H2,2-5H3.
What are the key properties of 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde?
5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174376060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).