hept-1-yne

C7H12 — CID 12350

IUPAChept-1-yne
SMILESC#CCCCCC
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChIKeyYVXHZKKCZYLQOP-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.20
Rot. Bonds3

About hept-1-yne

hept-1-yne (PubChem CID 12350) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is hept-1-yne.

Molecular Properties

Compound Namehept-1-yne
PubChem CID12350
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Namehept-1-yne
SMILESC#CCCCCC
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChIKeyYVXHZKKCZYLQOP-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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-Octyne
CID 12370
1,6-Heptadiyne
CID 337121
1-Hexyne
CID 12732
1,7-Octadiyne
CID 70099
2-Octyne
CID 17769
Hept-2-yne
CID 14245
1,5-Decadiyne
CID 104660
2,8-Decadiyne
CID 20066
1,4-Decadiyne
CID 11062440
1,6-Octadiyne
CID 524955
1,5-Heptadiyne
CID 561096

Frequently Asked Questions

What is the IUPAC name of hept-1-yne?
The IUPAC name of hept-1-yne (CID 12350) is hept-1-yne.
What is the SMILES notation for hept-1-yne?
The canonical SMILES for hept-1-yne is C#CCCCCC.
What is the InChIKey of hept-1-yne?
The InChIKey is YVXHZKKCZYLQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3.
What are the key properties of hept-1-yne?
hept-1-yne has a molecular weight of 96.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-yne is sourced from PubChem (CID 12350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).