4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde

C10H16O2 — CID 12740271

IUPAC4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde
SMILESCOC1CCC(C=O)=CC1(C)C
InChIInChI=1S/C10H16O2/c1-10(2)6-8(7-11)4-5-9(10)12-3/h6-7,9H,4-5H2,1-3H3
InChIKeyZTFXAHMGKVQYIF-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds2

About 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde

4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde (PubChem CID 12740271) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde
PubChem CID12740271
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde
SMILESCOC1CCC(C=O)=CC1(C)C
InChIInChI=1S/C10H16O2/c1-10(2)6-8(7-11)4-5-9(10)12-3/h6-7,9H,4-5H2,1-3H3
InChIKeyZTFXAHMGKVQYIF-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Butoxycyclohexene-1-carbaldehyde
CID 88913206
(3S,5R)-4-hydroxy-3-methyl-5-propylcyclohexene-1-carbaldehyde
CID 118018401
(3S,5R)-4-(methoxymethoxy)-3-methyl-5-propylcyclohexene-1-carbaldehyde
CID 118018402
2-(2-Methoxy-4,4-dimethylpentyl)cyclohex-2-en-1-one
CID 175145295
5-(Methoxymethyl)-5-methylcyclohexene-1-carbaldehyde
CID 175871966
4-Ethoxy-3,3-dimethylcyclohexene-1-carbaldehyde
CID 12740272
7a-Methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,6,7-tetrahydroindene-4-carbaldehyde
CID 14034104
4-[Tert-butyl(dimethyl)silyl]oxy-3,3-dimethylcyclohexene-1-carbaldehyde
CID 14527304
(1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
CID 101257120
(1R,3R,3aS,7aS)-1-tert-butyl-3-methyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-carbaldehyde
CID 101862254
4-Methoxycyclohexene-1-carbaldehyde
CID 130025270
4-(1-Methoxyethyl)cyclohexene-1-carbaldehyde
CID 130025275

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde (CID 12740271) is 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde is COC1CCC(C=O)=CC1(C)C.
What is the InChIKey of 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is ZTFXAHMGKVQYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)6-8(7-11)4-5-9(10)12-3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde?
4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,3-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 12740271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).