2-methyloct-1-en-7-yne

C9H14 — CID 134975076

IUPAC2-methyloct-1-en-7-yne
SMILESC#CCCCCC(=C)C
InChIInChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h1H,2,5-8H2,3H3
InChIKeyUCABWHRXIUSQDS-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.76
Rot. Bonds4

About 2-methyloct-1-en-7-yne

2-methyloct-1-en-7-yne (PubChem CID 134975076) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 2-methyloct-1-en-7-yne.

Molecular Properties

Compound Name2-methyloct-1-en-7-yne
PubChem CID134975076
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name2-methyloct-1-en-7-yne
SMILESC#CCCCCC(=C)C
InChIInChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h1H,2,5-8H2,3H3
InChIKeyUCABWHRXIUSQDS-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-Methylene-undec-5-yne
CID 10866683
7-Pentadecyne, 9-methylene-
CID 11816883
6-Methylidenenon-4-yne
CID 15584278
2-Methylhept-1-en-6-yne
CID 10396805
1-Nonyne, 3-methylene-
CID 11018929
3-Methylideneoct-1-yne
CID 12939487
2-Methylhex-1-en-5-yne
CID 13976498
6-Methyl-5-methylidenehept-1-yne
CID 123228391
2-Methyl-3-methylidenehept-1-en-5-yne
CID 569164
3,14-Dimethylidenehexadeca-1,15-diyne
CID 10490381
3,15-Dimethylideneheptadeca-1,16-diyne
CID 10491337
3,11-Dimethylidenetrideca-1,12-diyne
CID 10608109

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-1-en-7-yne?
The IUPAC name of 2-methyloct-1-en-7-yne (CID 134975076) is 2-methyloct-1-en-7-yne.
What is the SMILES notation for 2-methyloct-1-en-7-yne?
The canonical SMILES for 2-methyloct-1-en-7-yne is C#CCCCCC(=C)C.
What is the InChIKey of 2-methyloct-1-en-7-yne?
The InChIKey is UCABWHRXIUSQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h1H,2,5-8H2,3H3.
What are the key properties of 2-methyloct-1-en-7-yne?
2-methyloct-1-en-7-yne has a molecular weight of 122.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-1-en-7-yne is sourced from PubChem (CID 134975076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).