1-ethynylcyclohexa-2,4-diene-1-carbaldehyde

C9H8O — CID 142677543

IUPAC1-ethynylcyclohexa-2,4-diene-1-carbaldehyde
SMILESC#CC1(C=O)C=CC=CC1
InChIInChI=1S/C9H8O/c1-2-9(8-10)6-4-3-5-7-9/h1,3-6,8H,7H2
InChIKeyWWOABGMZQVDIPS-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.32
Rot. Bonds1

About 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde

1-ethynylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 142677543) has the molecular formula C9H8O and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-ethynylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID142677543
Molecular FormulaC9H8O
Molecular Weight132.16 g/mol
Exact Mass132.06
IUPAC Name1-ethynylcyclohexa-2,4-diene-1-carbaldehyde
SMILESC#CC1(C=O)C=CC=CC1
InChIInChI=1S/C9H8O/c1-2-9(8-10)6-4-3-5-7-9/h1,3-6,8H,7H2
InChIKeyWWOABGMZQVDIPS-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethynyl)cyclohexa-2,4-diene-1-carbaldehyde
CID 165177808
1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene
CID 175078345
3-(1-ethynylcyclohexa-2,4-dien-1-yl)pyrrole-2,5-dione
CID 88603267
5-ethynyl-5-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 141470851
1-(cyclopenten-1-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 71358238
1-(1,2-oxazol-3-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 173249209
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 87989743
2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
CID 151519644
5,5-diisocyanatocyclohexa-1,3-diene
CID 87880536
(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
CID 97049623
5,5-dimethylcyclohexa-1,3-diene;1,2-xylene
CID 175128214

Frequently Asked Questions

What is the IUPAC name of 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde (CID 142677543) is 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde is C#CC1(C=O)C=CC=CC1.
What is the InChIKey of 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is WWOABGMZQVDIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O/c1-2-9(8-10)6-4-3-5-7-9/h1,3-6,8H,7H2.
What are the key properties of 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde?
1-ethynylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 132.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 142677543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).