3-methylideneheptane

C8H16 — CID 15404

IUPAC3-methylideneheptane
SMILESC=C(CC)CCCC
InChIInChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
InChIKeyXTVRLCUJHGUXCP-UHFFFAOYSA-N
MW112.22 g/mol
LogP3.14
Rot. Bonds4

About 3-methylideneheptane

3-methylideneheptane (PubChem CID 15404) has the molecular formula C8H16 and a molecular weight of 112.22 g/mol. Its IUPAC name is 3-methylideneheptane.

Molecular Properties

Compound Name3-methylideneheptane
PubChem CID15404
Molecular FormulaC8H16
Molecular Weight112.22 g/mol
Exact Mass112.13
IUPAC Name3-methylideneheptane
SMILESC=C(CC)CCCC
InChIInChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
InChIKeyXTVRLCUJHGUXCP-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.22
LogP ≤ 53.14
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 3-methylideneheptane?
The IUPAC name of 3-methylideneheptane (CID 15404) is 3-methylideneheptane.
What is the SMILES notation for 3-methylideneheptane?
The canonical SMILES for 3-methylideneheptane is C=C(CC)CCCC.
What is the InChIKey of 3-methylideneheptane?
The InChIKey is XTVRLCUJHGUXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3.
What are the key properties of 3-methylideneheptane?
3-methylideneheptane has a molecular weight of 112.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneheptane is sourced from PubChem (CID 15404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).