3,3-dimethylhex-5-enal

C8H14O — CID 11062394

IUPAC3,3-dimethylhex-5-enal
SMILESC=CCC(C)(C)CC=O
InChIInChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h4,7H,1,5-6H2,2-3H3
InChIKeyKJQUCRKOALWQCH-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About 3,3-dimethylhex-5-enal

3,3-dimethylhex-5-enal (PubChem CID 11062394) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3,3-dimethylhex-5-enal.

Molecular Properties

Compound Name3,3-dimethylhex-5-enal
PubChem CID11062394
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3,3-dimethylhex-5-enal
SMILESC=CCC(C)(C)CC=O
InChIInChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h4,7H,1,5-6H2,2-3H3
InChIKeyKJQUCRKOALWQCH-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethylpent-4-enal
CID 79636
4-Pentenal, 2-ethyl-
CID 21264
1-Methyl-3-cyclohexene-1-carbaldehyde
CID 565407
2-Allyl-2-ethylhex-3-enal
CID 6365629
1-Methylcyclopent-3-ene-1-carbaldehyde
CID 87664346
5-Hexenal, 2,2-dimethyl-
CID 10329300
2-Prop-2-enylpent-4-enal
CID 11378487
2,2,3-Trimethylpent-4-enal
CID 522279
3,3-Dimethylpent-4-enal
CID 12917080
2-Ethyl-2-prop-2-enylhexanal
CID 13530571
2,2-Dimethylhex-4-enal
CID 14521364
(E)-3-methylhept-5-enal
CID 14815833

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhex-5-enal?
The IUPAC name of 3,3-dimethylhex-5-enal (CID 11062394) is 3,3-dimethylhex-5-enal.
What is the SMILES notation for 3,3-dimethylhex-5-enal?
The canonical SMILES for 3,3-dimethylhex-5-enal is C=CCC(C)(C)CC=O.
What is the InChIKey of 3,3-dimethylhex-5-enal?
The InChIKey is KJQUCRKOALWQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 3,3-dimethylhex-5-enal?
3,3-dimethylhex-5-enal has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-5-enal is sourced from PubChem (CID 11062394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).