2,5-dimethylcyclohex-2-ene-1-carbaldehyde

C9H14O — CID 174601075

IUPAC2,5-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=CCC(C)CC1C=O
InChIInChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h4,6-7,9H,3,5H2,1-2H3
InChIKeyXDDSSLNJJHTHKZ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds1

About 2,5-dimethylcyclohex-2-ene-1-carbaldehyde

2,5-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174601075) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,5-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174601075
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,5-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=CCC(C)CC1C=O
InChIInChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h4,6-7,9H,3,5H2,1-2H3
InChIKeyXDDSSLNJJHTHKZ-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 2,5-dimethylcyclohex-2-ene-1-carbaldehyde (CID 174601075) is 2,5-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 2,5-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 2,5-dimethylcyclohex-2-ene-1-carbaldehyde is CC1=CCC(C)CC1C=O.
What is the InChIKey of 2,5-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is XDDSSLNJJHTHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 2,5-dimethylcyclohex-2-ene-1-carbaldehyde?
2,5-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174601075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).