4-but-2-en-2-ylhepta-1,4-diene

C11H18 — CID 91412831

IUPAC4-but-2-en-2-ylhepta-1,4-diene
SMILESC=CCC(=CCC)C(C)=CC
InChIInChI=1S/C11H18/c1-5-8-11(9-6-2)10(4)7-3/h5,7,9H,1,6,8H2,2-4H3
InChIKeyIGVAVGDFRKDGAH-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.87
Rot. Bonds4

About 4-but-2-en-2-ylhepta-1,4-diene

4-but-2-en-2-ylhepta-1,4-diene (PubChem CID 91412831) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 4-but-2-en-2-ylhepta-1,4-diene.

Molecular Properties

Compound Name4-but-2-en-2-ylhepta-1,4-diene
PubChem CID91412831
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name4-but-2-en-2-ylhepta-1,4-diene
SMILESC=CCC(=CCC)C(C)=CC
InChIInChI=1S/C11H18/c1-5-8-11(9-6-2)10(4)7-3/h5,7,9H,1,6,8H2,2-4H3
InChIKeyIGVAVGDFRKDGAH-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(but-1-ene);tetrakis(2-methylpent-2-ene)
CID 158752842
ethane;(4E)-4-ethenylhepta-1,4-diene;prop-1-ene
CID 143290103
(3E,4E)-3-ethylidene-4-methylhepta-1,4-diene
CID 143688525
(4E,7E)-4,7-dimethylnona-1,4,7-triene
CID 173333591
(3E,5E)-4,5-diethylocta-3,5-diene
CID 5368963
but-1-ene;2,3-dimethylbut-2-ene
CID 144536519
(3Z)-4-methylhepta-3,6-dien-1-ol
CID 14691517
but-1-ene;propane;propan-2-imine
CID 142132496
tris(but-1-ene);tris(hex-3-ene);2-methylpent-2-ene;2-methylprop-1-ene
CID 160606549
ethane;(3Z,5Z)-5-ethyl-2,4-dimethylhepta-1,3,5-triene
CID 144632740
ethane;(5Z)-5-methylocta-1,5-diene
CID 155705867
(4Z)-7-ethyl-4-ethylidenenona-1,6-diene
CID 59970612

Frequently Asked Questions

What is the IUPAC name of 4-but-2-en-2-ylhepta-1,4-diene?
The IUPAC name of 4-but-2-en-2-ylhepta-1,4-diene (CID 91412831) is 4-but-2-en-2-ylhepta-1,4-diene.
What is the SMILES notation for 4-but-2-en-2-ylhepta-1,4-diene?
The canonical SMILES for 4-but-2-en-2-ylhepta-1,4-diene is C=CCC(=CCC)C(C)=CC.
What is the InChIKey of 4-but-2-en-2-ylhepta-1,4-diene?
The InChIKey is IGVAVGDFRKDGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-5-8-11(9-6-2)10(4)7-3/h5,7,9H,1,6,8H2,2-4H3.
What are the key properties of 4-but-2-en-2-ylhepta-1,4-diene?
4-but-2-en-2-ylhepta-1,4-diene has a molecular weight of 150.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-en-2-ylhepta-1,4-diene is sourced from PubChem (CID 91412831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).