hept-2-yne

C7H12 — CID 14245

IUPAChept-2-yne
SMILESCC#CCCCC
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKeyAMSFEMSYKQQCHL-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.20
Rot. Bonds2

About hept-2-yne

hept-2-yne (PubChem CID 14245) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is hept-2-yne.

Molecular Properties

Compound Namehept-2-yne
PubChem CID14245
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Namehept-2-yne
SMILESCC#CCCCC
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKeyAMSFEMSYKQQCHL-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.20
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

1-Pentyne
CID 12309
1,6-Heptadiyne
CID 337121
2-Hexyne
CID 33629
1-Hexyne
CID 12732
4-Nonyne
CID 140650
2-Pentyne
CID 12310
3-Hexyne
CID 13568
1-Heptyne
CID 12350
3,5-Octadiyne
CID 140066
4-Octyne
CID 16029
2-Octyne
CID 17769
Hept-3-yne
CID 75755

Frequently Asked Questions

What is the IUPAC name of hept-2-yne?
The IUPAC name of hept-2-yne (CID 14245) is hept-2-yne.
What is the SMILES notation for hept-2-yne?
The canonical SMILES for hept-2-yne is CC#CCCCC.
What is the InChIKey of hept-2-yne?
The InChIKey is AMSFEMSYKQQCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3.
What are the key properties of hept-2-yne?
hept-2-yne has a molecular weight of 96.17 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-yne is sourced from PubChem (CID 14245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).