2-methylhepta-1,6-diene

C8H14 — CID 534918

IUPAC2-methylhepta-1,6-diene
SMILESC=CCCCC(=C)C
InChIInChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4H,1-2,5-7H2,3H3
InChIKeyXNUNYHQZMMREQD-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds4

About 2-methylhepta-1,6-diene

2-methylhepta-1,6-diene (PubChem CID 534918) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 2-methylhepta-1,6-diene.

Molecular Properties

Compound Name2-methylhepta-1,6-diene
PubChem CID534918
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name2-methylhepta-1,6-diene
SMILESC=CCCCC(=C)C
InChIInChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4H,1-2,5-7H2,3H3
InChIKeyXNUNYHQZMMREQD-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Heptene
CID 11610
2,5-Dimethyl-1,5-hexadiene
CID 12322
2-Methyl-1-hexene
CID 22468
1,7-Octadiene
CID 19460
2-Methyl-1,4-pentadiene
CID 12987
2-Methyl-1,5-hexadiene
CID 19965
alpha-Myrcene
CID 519324
3-Methylidenehexane
CID 520668
2,5-Dimethyl-1,6-heptadiene
CID 534896
2,3-Diethyl-1,3-butadiene
CID 140064
2-Decyl-1,3-butadiene
CID 3776253
2-Octyl-1,3-butadiene
CID 12723056

Frequently Asked Questions

What is the IUPAC name of 2-methylhepta-1,6-diene?
The IUPAC name of 2-methylhepta-1,6-diene (CID 534918) is 2-methylhepta-1,6-diene.
What is the SMILES notation for 2-methylhepta-1,6-diene?
The canonical SMILES for 2-methylhepta-1,6-diene is C=CCCCC(=C)C.
What is the InChIKey of 2-methylhepta-1,6-diene?
The InChIKey is XNUNYHQZMMREQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4H,1-2,5-7H2,3H3.
What are the key properties of 2-methylhepta-1,6-diene?
2-methylhepta-1,6-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhepta-1,6-diene is sourced from PubChem (CID 534918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).