3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate

C22H40O5 — CID 159438439

IUPAC3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCCO.CC(C)=C(C)CC=O.CC(C)=C(C)CCO
InChIInChI=1S/C8H14O3.C7H14O.C7H12O/c1-6(2)7(3)8(10)11-5-4-9;2*1-6(2)7(3)4-5-8/h9H,4-5H2,1-3H3;8H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyLRWGQLKEQKZFOR-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.53
Rot. Bonds7

About 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate

3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate (PubChem CID 159438439) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
PubChem CID159438439
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCCO.CC(C)=C(C)CC=O.CC(C)=C(C)CCO
InChIInChI=1S/C8H14O3.C7H14O.C7H12O/c1-6(2)7(3)8(10)11-5-4-9;2*1-6(2)7(3)4-5-8/h9H,4-5H2,1-3H3;8H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyLRWGQLKEQKZFOR-UHFFFAOYSA-N
XLogP4.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
CID 91296121
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
2-hydroxyethyl 2-methylprop-2-enoate;pentanedial
CID 56841985
2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate
CID 173185254
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
CID 87410832
decyl 2,3-dimethylbut-2-enoate
CID 146279966
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-propan-2-ylidenehex-3-enoate
CID 173088112
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
2-(2-hydroxyethoxy)ethyl 2-methyl-3,3-bis(sulfanyl)prop-2-enoate
CID 87240269

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate (CID 159438439) is 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OCCO.CC(C)=C(C)CC=O.CC(C)=C(C)CCO.
What is the InChIKey of 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate?
The InChIKey is LRWGQLKEQKZFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C7H14O.C7H12O/c1-6(2)7(3)8(10)11-5-4-9;2*1-6(2)7(3)4-5-8/h9H,4-5H2,1-3H3;8H,4-5H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate?
3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate has a molecular weight of 384.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpent-3-enal;3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 159438439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).