3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene

C14H24O2 — CID 159791134

IUPAC3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene
SMILESC=CC(C)(C)CC=O.C=COCC=C(C)C
InChIInChI=1S/2C7H12O/c1-4-8-6-5-7(2)3;1-4-7(2,3)5-6-8/h4-5H,1,6H2,2-3H3;4,6H,1,5H2,2-3H3
InChIKeyNIONZBBIRQPEDN-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.90
Rot. Bonds6

About 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene

3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene (PubChem CID 159791134) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene.

Molecular Properties

Compound Name3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene
PubChem CID159791134
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene
SMILESC=CC(C)(C)CC=O.C=COCC=C(C)C
InChIInChI=1S/2C7H12O/c1-4-8-6-5-7(2)3;1-4-7(2,3)5-6-8/h4-5H,1,6H2,2-3H3;4,6H,1,5H2,2-3H3
InChIKeyNIONZBBIRQPEDN-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-4-(3-methylbut-2-enoxy)but-1-ene
CID 11715235
(4E)-3,3,6-trimethylhepta-4,6-dienal
CID 131248754
9-chloro-3,3,7-trimethylnona-4,7-dienal
CID 71320784
5-methoxy-2,5-dimethylhex-2-ene
CID 10351802
3-ethyl-3,6-dimethylhepta-1,5-diene
CID 54216224
3-methyl-1-prop-2-enoxybut-2-ene
CID 11366991
(3S)-4,4-difluoro-3,7-dimethylocta-1,6-dien-3-ol
CID 101113458
4,7-dimethylocta-1,6-dien-4-ol
CID 537672
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
prop-2-enyl 2,2-dimethyl-4-oxobutanoate
CID 163211524
(3S)-3-amino-3,7-dimethyloct-6-enal
CID 147415648
1,3-bis(ethenoxy)-2,2-dimethylpropane
CID 3019753

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene?
The IUPAC name of 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene (CID 159791134) is 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene.
What is the SMILES notation for 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene?
The canonical SMILES for 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene is C=CC(C)(C)CC=O.C=COCC=C(C)C.
What is the InChIKey of 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene?
The InChIKey is NIONZBBIRQPEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O/c1-4-8-6-5-7(2)3;1-4-7(2,3)5-6-8/h4-5H,1,6H2,2-3H3;4,6H,1,5H2,2-3H3.
What are the key properties of 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene?
3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene has a molecular weight of 224.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene is sourced from PubChem (CID 159791134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).