2-methyl-3-methylidenehept-1-en-5-yne

C9H12 — CID 569164

IUPAC2-methyl-3-methylidenehept-1-en-5-yne
SMILESC=C(C)C(=C)CC#CC
InChIInChI=1S/C9H12/c1-5-6-7-9(4)8(2)3/h2,4,7H2,1,3H3
InChIKeyMYTVFGSTXPHJTF-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds2

About 2-methyl-3-methylidenehept-1-en-5-yne

2-methyl-3-methylidenehept-1-en-5-yne (PubChem CID 569164) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 2-methyl-3-methylidenehept-1-en-5-yne.

Molecular Properties

Compound Name2-methyl-3-methylidenehept-1-en-5-yne
PubChem CID569164
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name2-methyl-3-methylidenehept-1-en-5-yne
SMILESC=C(C)C(=C)CC#CC
InChIInChI=1S/C9H12/c1-5-6-7-9(4)8(2)3/h2,4,7H2,1,3H3
InChIKeyMYTVFGSTXPHJTF-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidenehept-1-en-5-yne?
The IUPAC name of 2-methyl-3-methylidenehept-1-en-5-yne (CID 569164) is 2-methyl-3-methylidenehept-1-en-5-yne.
What is the SMILES notation for 2-methyl-3-methylidenehept-1-en-5-yne?
The canonical SMILES for 2-methyl-3-methylidenehept-1-en-5-yne is C=C(C)C(=C)CC#CC.
What is the InChIKey of 2-methyl-3-methylidenehept-1-en-5-yne?
The InChIKey is MYTVFGSTXPHJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-5-6-7-9(4)8(2)3/h2,4,7H2,1,3H3.
What are the key properties of 2-methyl-3-methylidenehept-1-en-5-yne?
2-methyl-3-methylidenehept-1-en-5-yne has a molecular weight of 120.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidenehept-1-en-5-yne is sourced from PubChem (CID 569164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).