4,4-dimethyl-2-methylidenepentanal

C8H14O — CID 545176

IUPAC4,4-dimethyl-2-methylidenepentanal
SMILESC=C(C=O)CC(C)(C)C
InChIInChI=1S/C8H14O/c1-7(6-9)5-8(2,3)4/h6H,1,5H2,2-4H3
InChIKeyUVKQJLFYTPXCCD-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds2

About 4,4-dimethyl-2-methylidenepentanal

4,4-dimethyl-2-methylidenepentanal (PubChem CID 545176) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4,4-dimethyl-2-methylidenepentanal.

Molecular Properties

Compound Name4,4-dimethyl-2-methylidenepentanal
PubChem CID545176
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4,4-dimethyl-2-methylidenepentanal
SMILESC=C(C=O)CC(C)(C)C
InChIInChI=1S/C8H14O/c1-7(6-9)5-8(2,3)4/h6H,1,5H2,2-4H3
InChIKeyUVKQJLFYTPXCCD-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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-Methylenepentanal
CID 70609
5,5-Dimethyl-4-methylidenehexanal
CID 10986319
3,3-Dimethyl-2-methylidenebutanal
CID 10909525
4-Methyl-2-methylidenehexanal
CID 130025202
5-Hexenal, 2,2-dimethyl-
CID 10329300
2-Methylene-3,5,5-trimethylhexanal
CID 90773
3,4-Dimethyl-2-methylenevaleraldehyde
CID 3020423
(3S)-3-Methyl-2-methylidenepentanal
CID 15556922
3,3-Dimethyl-2-methylidenepentanal
CID 85684979
4,4-Dimethylhex-5-enal
CID 85835485
2,2,4-Trimethylpent-4-enal
CID 11007906
2,2,5-Trimethylhex-5-enal
CID 12934202

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-methylidenepentanal?
The IUPAC name of 4,4-dimethyl-2-methylidenepentanal (CID 545176) is 4,4-dimethyl-2-methylidenepentanal.
What is the SMILES notation for 4,4-dimethyl-2-methylidenepentanal?
The canonical SMILES for 4,4-dimethyl-2-methylidenepentanal is C=C(C=O)CC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-2-methylidenepentanal?
The InChIKey is UVKQJLFYTPXCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(6-9)5-8(2,3)4/h6H,1,5H2,2-4H3.
What are the key properties of 4,4-dimethyl-2-methylidenepentanal?
4,4-dimethyl-2-methylidenepentanal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-methylidenepentanal is sourced from PubChem (CID 545176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).