dodeca-4,7-diyne

C12H18 — CID 173074460

IUPACdodeca-4,7-diyne
SMILESCCCC#CCC#CCCCC
InChIInChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-7,12H2,1-2H3
InChIKeyPRPWRBZTHZSNOD-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.37
Rot. Bonds3

About dodeca-4,7-diyne

dodeca-4,7-diyne (PubChem CID 173074460) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is dodeca-4,7-diyne.

Molecular Properties

Compound Namedodeca-4,7-diyne
PubChem CID173074460
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Namedodeca-4,7-diyne
SMILESCCCC#CCC#CCCCC
InChIInChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-7,12H2,1-2H3
InChIKeyPRPWRBZTHZSNOD-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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

heptadeca-4,7,10-triyne
CID 171715223
tetradeca-4,9-diyne
CID 173328648
icosa-5,8,11-triyne
CID 139696043
pentadeca-5,10-diyne
CID 15530767
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
henicosa-3,6,9-triyn-1-ol
CID 23255046
undeca-2,5-diyn-1-amine
CID 19090953
methane;bis(oct-3-yne)
CID 159540057
16-chlorohexadeca-6,9-diyne
CID 15606230
pentadeca-5,10-diyn-1-ol
CID 560933
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of dodeca-4,7-diyne?
The IUPAC name of dodeca-4,7-diyne (CID 173074460) is dodeca-4,7-diyne.
What is the SMILES notation for dodeca-4,7-diyne?
The canonical SMILES for dodeca-4,7-diyne is CCCC#CCC#CCCCC.
What is the InChIKey of dodeca-4,7-diyne?
The InChIKey is PRPWRBZTHZSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-7,12H2,1-2H3.
What are the key properties of dodeca-4,7-diyne?
dodeca-4,7-diyne has a molecular weight of 162.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-4,7-diyne is sourced from PubChem (CID 173074460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).