7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde

C13H10O3 — CID 142848386

IUPAC7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde
SMILESCC1=C=Cc2c(occ(C=O)c2=O)C=C1C
InChIInChI=1S/C13H10O3/c1-8-3-4-11-12(5-9(8)2)16-7-10(6-14)13(11)15/h4-7H,1-2H3
InChIKeyAUYLUKJKCOGMTG-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.43
Rot. Bonds1

About 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde

7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde (PubChem CID 142848386) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde.

Molecular Properties

Compound Name7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde
PubChem CID142848386
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde
SMILESCC1=C=Cc2c(occ(C=O)c2=O)C=C1C
InChIInChI=1S/C13H10O3/c1-8-3-4-11-12(5-9(8)2)16-7-10(6-14)13(11)15/h4-7H,1-2H3
InChIKeyAUYLUKJKCOGMTG-UHFFFAOYSA-N
XLogP2.43
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-toluchinon
CID 101141524
5-Fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580496
1-[3-(2-Fluoroethoxy)cyclohexa-1,3-dien-1-yl]ethanone
CID 167054977
4-oxo-6H-chromen-6-ide-3-carbaldehyde;yttrium
CID 135021600
4-Methoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17969792
3,6-Dimethyl-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 17970331
4-Ethoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17971099
4-Methoxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 22961580
1-(5-acetyl-2H-pyran-4-yl)ethanone
CID 23374304
5-Methoxy-2,4-dimethylbenzene-3-ide-1-carbaldehyde;yttrium
CID 57756015
4-Methoxy-2-methylcyclohexa-2,4-dien-1-one
CID 70467047
1-(3,5-dimethyl-2H-pyran-4-yl)propan-1-one
CID 70597901

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde?
The IUPAC name of 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde (CID 142848386) is 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde.
What is the SMILES notation for 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde?
The canonical SMILES for 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde is CC1=C=Cc2c(occ(C=O)c2=O)C=C1C.
What is the InChIKey of 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde?
The InChIKey is AUYLUKJKCOGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-8-3-4-11-12(5-9(8)2)16-7-10(6-14)13(11)15/h4-7H,1-2H3.
What are the key properties of 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde?
7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde has a molecular weight of 214.22 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-oxocyclohepta[b]pyran-3-carbaldehyde is sourced from PubChem (CID 142848386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).