3-methylhexa-1,2-diene

C7H12 — CID 14143298

IUPAC3-methylhexa-1,2-diene
SMILESC=C=C(C)CCC
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h2,4,6H2,1,3H3
InChIKeyNLMUJSVKDJTCSV-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.52
Rot. Bonds2

About 3-methylhexa-1,2-diene

3-methylhexa-1,2-diene (PubChem CID 14143298) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 3-methylhexa-1,2-diene.

Molecular Properties

Compound Name3-methylhexa-1,2-diene
PubChem CID14143298
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name3-methylhexa-1,2-diene
SMILESC=C=C(C)CCC
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h2,4,6H2,1,3H3
InChIKeyNLMUJSVKDJTCSV-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-Methyl-1-pentene
CID 12986
2,5-Dimethyl-1,5-hexadiene
CID 12322
2-Methyl-1-hexene
CID 22468
2-Ethyl-1-butene
CID 12970
2-Methyl-1,5-hexadiene
CID 19965
3-Methyl-1,2-pentadiene
CID 81912
2,4-Dimethyl-1,4-pentadiene
CID 138137
3-Methylidenehexane
CID 520668
1,3-Butadiene, 2-ethyl-3-methyl-
CID 139692
2-Methyl-2,3,4-octatriene
CID 11819084
3-Ethyl-1,2-pentadiene
CID 14147089
2-Ethyl-1,4-pentadiene
CID 19390240

Frequently Asked Questions

What is the IUPAC name of 3-methylhexa-1,2-diene?
The IUPAC name of 3-methylhexa-1,2-diene (CID 14143298) is 3-methylhexa-1,2-diene.
What is the SMILES notation for 3-methylhexa-1,2-diene?
The canonical SMILES for 3-methylhexa-1,2-diene is C=C=C(C)CCC.
What is the InChIKey of 3-methylhexa-1,2-diene?
The InChIKey is NLMUJSVKDJTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,4,6H2,1,3H3.
What are the key properties of 3-methylhexa-1,2-diene?
3-methylhexa-1,2-diene has a molecular weight of 96.17 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexa-1,2-diene is sourced from PubChem (CID 14143298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).