5-methylhexa-1,2-diene

C7H12 — CID 556824

IUPAC5-methylhexa-1,2-diene
SMILESC=C=CCC(C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h5,7H,1,6H2,2-3H3
InChIKeyNEYLAVKYYZDLIN-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.37
Rot. Bonds2

About 5-methylhexa-1,2-diene

5-methylhexa-1,2-diene (PubChem CID 556824) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 5-methylhexa-1,2-diene.

Molecular Properties

Compound Name5-methylhexa-1,2-diene
PubChem CID556824
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name5-methylhexa-1,2-diene
SMILESC=C=CCC(C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h5,7H,1,6H2,2-3H3
InChIKeyNEYLAVKYYZDLIN-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-methylhexa-1,2-diene?
The IUPAC name of 5-methylhexa-1,2-diene (CID 556824) is 5-methylhexa-1,2-diene.
What is the SMILES notation for 5-methylhexa-1,2-diene?
The canonical SMILES for 5-methylhexa-1,2-diene is C=C=CCC(C)C.
What is the InChIKey of 5-methylhexa-1,2-diene?
The InChIKey is NEYLAVKYYZDLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-4-5-6-7(2)3/h5,7H,1,6H2,2-3H3.
What are the key properties of 5-methylhexa-1,2-diene?
5-methylhexa-1,2-diene has a molecular weight of 96.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexa-1,2-diene is sourced from PubChem (CID 556824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).