2-butan-2-yl-2,5-dimethylhex-4-enal

C12H22O — CID 134976024

IUPAC2-butan-2-yl-2,5-dimethylhex-4-enal
SMILESCCC(C)C(C)(C=O)CC=C(C)C
InChIInChI=1S/C12H22O/c1-6-11(4)12(5,9-13)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3
InChIKeyKQFVQWYYJMBNRF-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds5

About 2-butan-2-yl-2,5-dimethylhex-4-enal

2-butan-2-yl-2,5-dimethylhex-4-enal (PubChem CID 134976024) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-butan-2-yl-2,5-dimethylhex-4-enal.

Molecular Properties

Compound Name2-butan-2-yl-2,5-dimethylhex-4-enal
PubChem CID134976024
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-butan-2-yl-2,5-dimethylhex-4-enal
SMILESCCC(C)C(C)(C=O)CC=C(C)C
InChIInChI=1S/C12H22O/c1-6-11(4)12(5,9-13)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3
InChIKeyKQFVQWYYJMBNRF-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
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-ethyl-2,3,7-trimethyloct-6-enal
CID 54472042
2,4,4,7-tetramethyloct-6-enal
CID 88919833
(E)-6-hydroxy-2,2,5-trimethylhept-4-enal
CID 14565128
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
3-methyl-3-(3-methylbut-2-enyl)hepta-4,6-dien-2-ol
CID 54332115
5-ethyl-2,5-dimethylhept-2-ene
CID 123530387
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
2-butan-2-yl-2-ethylpropanedial
CID 173414465
2,5-dimethylhept-2-ene;ethane
CID 144650208
(E)-3,3,4,7,7,8-hexamethyldec-4-en-1-ol
CID 88968566
2-methylbutane;bis(2-methylbut-2-ene)
CID 162288148
4,4-dimethylpent-1-ene;3,3,4-trimethylhexane
CID 153402313

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-2,5-dimethylhex-4-enal?
The IUPAC name of 2-butan-2-yl-2,5-dimethylhex-4-enal (CID 134976024) is 2-butan-2-yl-2,5-dimethylhex-4-enal.
What is the SMILES notation for 2-butan-2-yl-2,5-dimethylhex-4-enal?
The canonical SMILES for 2-butan-2-yl-2,5-dimethylhex-4-enal is CCC(C)C(C)(C=O)CC=C(C)C.
What is the InChIKey of 2-butan-2-yl-2,5-dimethylhex-4-enal?
The InChIKey is KQFVQWYYJMBNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-11(4)12(5,9-13)8-7-10(2)3/h7,9,11H,6,8H2,1-5H3.
What are the key properties of 2-butan-2-yl-2,5-dimethylhex-4-enal?
2-butan-2-yl-2,5-dimethylhex-4-enal has a molecular weight of 182.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-2,5-dimethylhex-4-enal is sourced from PubChem (CID 134976024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).