4,5-dimethylidenehept-2-yne

C9H12 — CID 58244999

IUPAC4,5-dimethylidenehept-2-yne
SMILESC=C(C#CC)C(=C)CC
InChIInChI=1S/C9H12/c1-5-7-9(4)8(3)6-2/h3-4,6H2,1-2H3
InChIKeySHMQMCNZGYAESS-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds2

About 4,5-dimethylidenehept-2-yne

4,5-dimethylidenehept-2-yne (PubChem CID 58244999) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 4,5-dimethylidenehept-2-yne.

Molecular Properties

Compound Name4,5-dimethylidenehept-2-yne
PubChem CID58244999
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name4,5-dimethylidenehept-2-yne
SMILESC=C(C#CC)C(=C)CC
InChIInChI=1S/C9H12/c1-5-7-9(4)8(3)6-2/h3-4,6H2,1-2H3
InChIKeySHMQMCNZGYAESS-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'}

Analyze 4,5-dimethylidenehept-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Methylene-undec-5-yne
CID 10866683
5-Methylene-hept-3-yne
CID 13657299
6-Methylidenenon-4-yne
CID 15584278
2-Methylhept-1-en-6-yne
CID 10396805
3-Methylideneoct-1-yne
CID 12939487
2-Methylhex-1-en-5-yne
CID 13976498
2-Methyl-3-methylidenehept-1-en-5-yne
CID 569164
3-Ethyl-4-methylpenta-1,2,4-triene
CID 44719827
2-Methylnona-1,8-dien-3-yne
CID 10986278
Bis(methylene)cyclohexyne
CID 129849627
2-Methyloct-1-en-7-yne
CID 134975076
5-Methylidenedodec-6-yne
CID 134978424

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylidenehept-2-yne?
The IUPAC name of 4,5-dimethylidenehept-2-yne (CID 58244999) is 4,5-dimethylidenehept-2-yne.
What is the SMILES notation for 4,5-dimethylidenehept-2-yne?
The canonical SMILES for 4,5-dimethylidenehept-2-yne is C=C(C#CC)C(=C)CC.
What is the InChIKey of 4,5-dimethylidenehept-2-yne?
The InChIKey is SHMQMCNZGYAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-5-7-9(4)8(3)6-2/h3-4,6H2,1-2H3.
What are the key properties of 4,5-dimethylidenehept-2-yne?
4,5-dimethylidenehept-2-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 4,5-dimethylidenehept-2-yne is sourced from PubChem (CID 58244999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).