2-methyloct-1-en-6-yne

C9H14 — CID 123154837

IUPAC2-methyloct-1-en-6-yne
SMILESC=C(C)CCCC#CC
InChIInChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h2,6-8H2,1,3H3
InChIKeyRUCNGVCEGAMLFR-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.76
Rot. Bonds3

About 2-methyloct-1-en-6-yne

2-methyloct-1-en-6-yne (PubChem CID 123154837) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 2-methyloct-1-en-6-yne.

Molecular Properties

Compound Name2-methyloct-1-en-6-yne
PubChem CID123154837
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name2-methyloct-1-en-6-yne
SMILESC=C(C)CCCC#CC
InChIInChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h2,6-8H2,1,3H3
InChIKeyRUCNGVCEGAMLFR-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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

2,5-Dimethyl-1,5-hexadiene
CID 12322
7-Methylene-undec-5-yne
CID 10866683
5-Methylene-hept-3-yne
CID 13657299
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
5,6-Decadien-3-yne, 5,7-diethyl-
CID 595131

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-1-en-6-yne?
The IUPAC name of 2-methyloct-1-en-6-yne (CID 123154837) is 2-methyloct-1-en-6-yne.
What is the SMILES notation for 2-methyloct-1-en-6-yne?
The canonical SMILES for 2-methyloct-1-en-6-yne is C=C(C)CCCC#CC.
What is the InChIKey of 2-methyloct-1-en-6-yne?
The InChIKey is RUCNGVCEGAMLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h2,6-8H2,1,3H3.
What are the key properties of 2-methyloct-1-en-6-yne?
2-methyloct-1-en-6-yne has a molecular weight of 122.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-1-en-6-yne is sourced from PubChem (CID 123154837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).