1,2-dimethylcyclohex-3-ene-1-carbaldehyde

C9H14O — CID 3034463

IUPAC1,2-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1C=CCCC1(C)C=O
InChIInChI=1S/C9H14O/c1-8-5-3-4-6-9(8,2)7-10/h3,5,7-8H,4,6H2,1-2H3
InChIKeyCYGGTUUCLIFNIU-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds1

About 1,2-dimethylcyclohex-3-ene-1-carbaldehyde

1,2-dimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 3034463) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1,2-dimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1,2-dimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID3034463
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1,2-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1C=CCCC1(C)C=O
InChIInChI=1S/C9H14O/c1-8-5-3-4-6-9(8,2)7-10/h3,5,7-8H,4,6H2,1-2H3
InChIKeyCYGGTUUCLIFNIU-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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Related Compounds

3-Cyclohexene-1-carboxaldehyde
CID 7508
alpha-Campholenal
CID 1252759
alpha-Cyclocitral
CID 94143
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-
CID 98497
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375
1-Vinyl-3-cyclohexenecarbaldehyde
CID 89525526
3,5,6-Trimethyl-3-cyclohexene-1-carboxaldehyde
CID 106735
2,2,4-Trimethyl-3-cyclohexenecarboxaldehyde
CID 102680
3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CID 93952
6-Methyl-3-cyclohexene-1-carboxaldehyde
CID 101550
(R,R)-chrysanthemal
CID 6432223
3-Cyclohexene-1-carboxaldehyde, 4-methyl-
CID 111012

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1,2-dimethylcyclohex-3-ene-1-carbaldehyde (CID 3034463) is 1,2-dimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1,2-dimethylcyclohex-3-ene-1-carbaldehyde is CC1C=CCCC1(C)C=O.
What is the InChIKey of 1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is CYGGTUUCLIFNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8-5-3-4-6-9(8,2)7-10/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 1,2-dimethylcyclohex-3-ene-1-carbaldehyde?
1,2-dimethylcyclohex-3-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 1,2-dimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 3034463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).