2-methylundeca-3,5-diyne

C12H18 — CID 90780674

IUPAC2-methylundeca-3,5-diyne
SMILESCCCCCC#CC#CC(C)C
InChIInChI=1S/C12H18/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-7H2,1-3H3
InChIKeyKCGCVSKMKOCRRK-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.23
Rot. Bonds3

About 2-methylundeca-3,5-diyne

2-methylundeca-3,5-diyne (PubChem CID 90780674) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 2-methylundeca-3,5-diyne.

Molecular Properties

Compound Name2-methylundeca-3,5-diyne
PubChem CID90780674
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name2-methylundeca-3,5-diyne
SMILESCCCCCC#CC#CC(C)C
InChIInChI=1S/C12H18/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-7H2,1-3H3
InChIKeyKCGCVSKMKOCRRK-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyldeca-3,5-diyne
CID 10510996
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
(3R)-2-methyltricosa-4,6,8-triyn-3-ol
CID 53475583
nonadeca-1,4,6-triyn-3-ol
CID 138979996
(3R)-2-methylundeca-4,6-diyn-3-ol
CID 53475577
undeca-3,5-diyn-1-ol
CID 15306342
1-iodonona-1,3-diyne
CID 11806932
henicosa-2,4,6,8,10,12,14-heptayne
CID 176741061
hept-1-yne;nonadeca-6,8-diyne
CID 91221383
non-3-yn-2-amine
CID 85230211
dodeca-2,4-diyn-1-ol
CID 11816199
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of 2-methylundeca-3,5-diyne?
The IUPAC name of 2-methylundeca-3,5-diyne (CID 90780674) is 2-methylundeca-3,5-diyne.
What is the SMILES notation for 2-methylundeca-3,5-diyne?
The canonical SMILES for 2-methylundeca-3,5-diyne is CCCCCC#CC#CC(C)C.
What is the InChIKey of 2-methylundeca-3,5-diyne?
The InChIKey is KCGCVSKMKOCRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-7H2,1-3H3.
What are the key properties of 2-methylundeca-3,5-diyne?
2-methylundeca-3,5-diyne has a molecular weight of 162.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylundeca-3,5-diyne is sourced from PubChem (CID 90780674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).