4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene

C12H20O — CID 12023814

IUPAC4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene
SMILESC=CCOCC(=C)CC(C)=C(C)C
InChIInChI=1S/C12H20O/c1-6-7-13-9-11(4)8-12(5)10(2)3/h6H,1,4,7-9H2,2-3,5H3
InChIKeyHSVMLGLAAJEFGF-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds6

About 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene

4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene (PubChem CID 12023814) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene.

Molecular Properties

Compound Name4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene
PubChem CID12023814
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene
SMILESC=CCOCC(=C)CC(C)=C(C)C
InChIInChI=1S/C12H20O/c1-6-7-13-9-11(4)8-12(5)10(2)3/h6H,1,4,7-9H2,2-3,5H3
InChIKeyHSVMLGLAAJEFGF-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene?
The IUPAC name of 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene (CID 12023814) is 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene.
What is the SMILES notation for 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene?
The canonical SMILES for 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene is C=CCOCC(=C)CC(C)=C(C)C.
What is the InChIKey of 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene?
The InChIKey is HSVMLGLAAJEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-7-13-9-11(4)8-12(5)10(2)3/h6H,1,4,7-9H2,2-3,5H3.
What are the key properties of 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene?
4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene has a molecular weight of 180.29 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(prop-2-enoxymethyl)hexa-1,4-diene is sourced from PubChem (CID 12023814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).