2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde

C12H16O — CID 13128976

IUPAC2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde
SMILESCC1=CC(=CC=O)C=C(C)C1(C)C
InChIInChI=1S/C12H16O/c1-9-7-11(5-6-13)8-10(2)12(9,3)4/h5-8H,1-4H3
InChIKeyDOOPEZSYQGWIID-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.04
Rot. Bonds1

About 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde

2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde (PubChem CID 13128976) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde.

Molecular Properties

Compound Name2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde
PubChem CID13128976
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde
SMILESCC1=CC(=CC=O)C=C(C)C1(C)C
InChIInChI=1S/C12H16O/c1-9-7-11(5-6-13)8-10(2)12(9,3)4/h5-8H,1-4H3
InChIKeyDOOPEZSYQGWIID-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-ylidene)acetic acid
CID 140519943
3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde
CID 91753280
2,3,3,4-tetramethylcyclohepta-1,4-diene
CID 121218571
2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde
CID 131020232
2-(3,3,5,5-tetramethylcyclohexylidene)acetaldehyde
CID 14567374
1,2,4,5,6,6,7-heptamethylindene
CID 13085038
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
N-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]formamide
CID 174964931
(2E,4E,6E,8E,10Z)-4,8-dimethyl-10-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)deca-2,4,6,8-tetraenal
CID 88837038
(2Z)-2-[(4R)-4-methyl-5-oxo-1,3-oxazolidin-2-ylidene]acetaldehyde
CID 98077108
(2E)-2-(2,2,4-trimethylcyclopentylidene)acetaldehyde
CID 171377867
1,3,5-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 22625121

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde?
The IUPAC name of 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde (CID 13128976) is 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde.
What is the SMILES notation for 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde?
The canonical SMILES for 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde is CC1=CC(=CC=O)C=C(C)C1(C)C.
What is the InChIKey of 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde?
The InChIKey is DOOPEZSYQGWIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-7-11(5-6-13)8-10(2)12(9,3)4/h5-8H,1-4H3.
What are the key properties of 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde?
2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4,5-tetramethylcyclohexa-2,5-dien-1-ylidene)acetaldehyde is sourced from PubChem (CID 13128976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).