6,6-dimethylpyran-3-carbaldehyde

C8H10O2 — CID 14116468

IUPAC6,6-dimethylpyran-3-carbaldehyde
SMILESCC1(C)C=CC(C=O)=CO1
InChIInChI=1S/C8H10O2/c1-8(2)4-3-7(5-9)6-10-8/h3-6H,1-2H3
InChIKeyNWKDWOSGLKVXQB-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.43
Rot. Bonds1

About 6,6-dimethylpyran-3-carbaldehyde

6,6-dimethylpyran-3-carbaldehyde (PubChem CID 14116468) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 6,6-dimethylpyran-3-carbaldehyde.

Molecular Properties

Compound Name6,6-dimethylpyran-3-carbaldehyde
PubChem CID14116468
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name6,6-dimethylpyran-3-carbaldehyde
SMILESCC1(C)C=CC(C=O)=CO1
InChIInChI=1S/C8H10O2/c1-8(2)4-3-7(5-9)6-10-8/h3-6H,1-2H3
InChIKeyNWKDWOSGLKVXQB-UHFFFAOYSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.43
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

Gibepyrone C
CID 21762754
2-Propenal, 3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-, (2E)-
CID 5387141
3-(4-Methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
CID 187016
Citreopyrone A
CID 10751389
3-(5-Methyl-6-oxopyran-2-yl)but-2-enal
CID 73831862
5-(4-Methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal
CID 85255842
(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienal
CID 144321574
(3E)-2-methylidene-4-(trifluoromethoxy)hexa-3,5-dienal;prop-1-ene
CID 144424997
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
2-Methylpyran-2-carbaldehyde
CID 18185038
2H-pyran-5-carbaldehyde
CID 19089753

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylpyran-3-carbaldehyde?
The IUPAC name of 6,6-dimethylpyran-3-carbaldehyde (CID 14116468) is 6,6-dimethylpyran-3-carbaldehyde.
What is the SMILES notation for 6,6-dimethylpyran-3-carbaldehyde?
The canonical SMILES for 6,6-dimethylpyran-3-carbaldehyde is CC1(C)C=CC(C=O)=CO1.
What is the InChIKey of 6,6-dimethylpyran-3-carbaldehyde?
The InChIKey is NWKDWOSGLKVXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(2)4-3-7(5-9)6-10-8/h3-6H,1-2H3.
What are the key properties of 6,6-dimethylpyran-3-carbaldehyde?
6,6-dimethylpyran-3-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylpyran-3-carbaldehyde is sourced from PubChem (CID 14116468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).