1-methoxyundeca-2,5-diyne

C12H18O — CID 15141027

IUPAC1-methoxyundeca-2,5-diyne
SMILESCCCCCC#CCC#CCOC
InChIInChI=1S/C12H18O/c1-3-4-5-6-7-8-9-10-11-12-13-2/h3-6,9,12H2,1-2H3
InChIKeyMPULYHGNROGCMF-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.61
Rot. Bonds4

About 1-methoxyundeca-2,5-diyne

1-methoxyundeca-2,5-diyne (PubChem CID 15141027) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-methoxyundeca-2,5-diyne.

Molecular Properties

Compound Name1-methoxyundeca-2,5-diyne
PubChem CID15141027
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-methoxyundeca-2,5-diyne
SMILESCCCCCC#CCC#CCOC
InChIInChI=1S/C12H18O/c1-3-4-5-6-7-8-9-10-11-12-13-2/h3-6,9,12H2,1-2H3
InChIKeyMPULYHGNROGCMF-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

icosa-5,8,11-triyne
CID 139696043
heptadeca-4,7,10-triyne
CID 171715223
undeca-2,5-diyn-1-amine
CID 19090953
henicos-8-yne
CID 22224321
16-chlorohexadeca-6,9-diyne
CID 15606230
henicosa-3,6,9-triyn-1-ol
CID 23255046
dodeca-4,7-diyne
CID 173074460
1-[(2-methylpropan-2-yl)oxy]dec-2-yne
CID 102173268
deca-1,4-diynyl(trimethyl)silane
CID 11031014
8-methoxyocta-1,6-diyne
CID 13448199
1-(2-ethoxyethoxy)oct-2-yne
CID 169324331
trimethyl(undeca-1,4-diynyl)silane
CID 11345045

Frequently Asked Questions

What is the IUPAC name of 1-methoxyundeca-2,5-diyne?
The IUPAC name of 1-methoxyundeca-2,5-diyne (CID 15141027) is 1-methoxyundeca-2,5-diyne.
What is the SMILES notation for 1-methoxyundeca-2,5-diyne?
The canonical SMILES for 1-methoxyundeca-2,5-diyne is CCCCCC#CCC#CCOC.
What is the InChIKey of 1-methoxyundeca-2,5-diyne?
The InChIKey is MPULYHGNROGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-5-6-7-8-9-10-11-12-13-2/h3-6,9,12H2,1-2H3.
What are the key properties of 1-methoxyundeca-2,5-diyne?
1-methoxyundeca-2,5-diyne has a molecular weight of 178.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyundeca-2,5-diyne is sourced from PubChem (CID 15141027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).