4-methylocta-1,7-diene

C9H16 — CID 527089

IUPAC4-methylocta-1,7-diene
SMILESC=CCCC(C)CC=C
InChIInChI=1S/C9H16/c1-4-6-8-9(3)7-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyVMTIBEFOMPMORT-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.16
Rot. Bonds5

About 4-methylocta-1,7-diene

4-methylocta-1,7-diene (PubChem CID 527089) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 4-methylocta-1,7-diene.

Molecular Properties

Compound Name4-methylocta-1,7-diene
PubChem CID527089
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name4-methylocta-1,7-diene
SMILESC=CCCC(C)CC=C
InChIInChI=1S/C9H16/c1-4-6-8-9(3)7-5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyVMTIBEFOMPMORT-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylocta-1,7-diene?
The IUPAC name of 4-methylocta-1,7-diene (CID 527089) is 4-methylocta-1,7-diene.
What is the SMILES notation for 4-methylocta-1,7-diene?
The canonical SMILES for 4-methylocta-1,7-diene is C=CCCC(C)CC=C.
What is the InChIKey of 4-methylocta-1,7-diene?
The InChIKey is VMTIBEFOMPMORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-4-6-8-9(3)7-5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 4-methylocta-1,7-diene?
4-methylocta-1,7-diene has a molecular weight of 124.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylocta-1,7-diene is sourced from PubChem (CID 527089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).