(E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one

C14H22O — CID 145025728

IUPAC(E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one
SMILESC=C(/C=C(\C=C(/C)CC)C(=O)CC)CC
InChIInChI=1S/C14H22O/c1-6-11(4)9-13(14(15)8-3)10-12(5)7-2/h9-10H,4,6-8H2,1-3,5H3/b12-10+,13-9+
InChIKeyVIUWFWFFFGARJQ-DSEBWEOJSA-N
MW206.33 g/mol
LogP4.21
Rot. Bonds6

About (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one

(E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one (PubChem CID 145025728) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one.

Molecular Properties

Compound Name(E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one
PubChem CID145025728
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one
SMILESC=C(/C=C(\C=C(/C)CC)C(=O)CC)CC
InChIInChI=1S/C14H22O/c1-6-11(4)9-13(14(15)8-3)10-12(5)7-2/h9-10H,4,6-8H2,1-3,5H3/b12-10+,13-9+
InChIKeyVIUWFWFFFGARJQ-DSEBWEOJSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-methylhex-3-en-2-one
CID 12930146
2-methyl-4-methylidenehex-2-enamide
CID 123970755
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
(E)-3-methylpent-2-enoic acid
CID 5473433
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(Z)-5-methylidenehept-3-en-2-one
CID 123321874
(4E,5E,6E)-4,5-di(ethylidene)-2,7-dimethylnona-2,6-diene
CID 144520293
trimethylsilyl (E)-3-methylpent-2-enoate
CID 10012676
ethane;(3E)-4-ethyl-2-methylhepta-1,3-diene
CID 168939588
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
30-methyl-28-oxodotriacont-29-enoic acid
CID 71338159
(E)-2-ethenyl-4-methylidenehex-2-enal
CID 142874155

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one?
The IUPAC name of (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one (CID 145025728) is (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one.
What is the SMILES notation for (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one?
The canonical SMILES for (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one is C=C(/C=C(\C=C(/C)CC)C(=O)CC)CC.
What is the InChIKey of (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one?
The InChIKey is VIUWFWFFFGARJQ-DSEBWEOJSA-N. The full InChI is InChI=1S/C14H22O/c1-6-11(4)9-13(14(15)8-3)10-12(5)7-2/h9-10H,4,6-8H2,1-3,5H3/b12-10+,13-9+.
What are the key properties of (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one?
(E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one has a molecular weight of 206.33 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(E)-2-methylbut-1-enyl]-6-methylideneoct-4-en-3-one is sourced from PubChem (CID 145025728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).