2-methylhexa-2,3-diene

C7H12 — CID 535092

IUPAC2-methylhexa-2,3-diene
SMILESCCC=C=C(C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h5H,4H2,1-3H3
InChIKeyLNCOYAGAIDDTKZ-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.52
Rot. Bonds1

About 2-methylhexa-2,3-diene

2-methylhexa-2,3-diene (PubChem CID 535092) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 2-methylhexa-2,3-diene.

Molecular Properties

Compound Name2-methylhexa-2,3-diene
PubChem CID535092
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name2-methylhexa-2,3-diene
SMILESCCC=C=C(C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h5H,4H2,1-3H3
InChIKeyLNCOYAGAIDDTKZ-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

Isoprene
CID 6557
2-Methyl-1-butene
CID 11240
Penta-1,2-diene
CID 11588
2-Methyl-1,4-pentadiene
CID 12987
tert-Butylallene
CID 287351
3-Methyl-1,2-pentadiene
CID 81912
2,3-Pentadiene, 2-methyl-
CID 137807
1,2-Pentadiene, 4-methyl-
CID 139527
2,3-Hexadiene
CID 136380
4-Methyl-1,2,4-pentatriene
CID 139826
3-Methyl-1-buten-3-yl radical
CID 141507
2-Methyl-2,3,4-octatriene
CID 11819084

Frequently Asked Questions

What is the IUPAC name of 2-methylhexa-2,3-diene?
The IUPAC name of 2-methylhexa-2,3-diene (CID 535092) is 2-methylhexa-2,3-diene.
What is the SMILES notation for 2-methylhexa-2,3-diene?
The canonical SMILES for 2-methylhexa-2,3-diene is CCC=C=C(C)C.
What is the InChIKey of 2-methylhexa-2,3-diene?
The InChIKey is LNCOYAGAIDDTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-4-5-6-7(2)3/h5H,4H2,1-3H3.
What are the key properties of 2-methylhexa-2,3-diene?
2-methylhexa-2,3-diene has a molecular weight of 96.17 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-2,3-diene is sourced from PubChem (CID 535092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).