hept-1-en-6-yne

C7H10 — CID 556172

IUPAChept-1-en-6-yne
SMILESC#CCCCC=C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4H,2,5-7H2
InChIKeySPWJYVWGTHWHOX-UHFFFAOYSA-N
MW94.16 g/mol
LogP1.98
Rot. Bonds3

About hept-1-en-6-yne

hept-1-en-6-yne (PubChem CID 556172) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is hept-1-en-6-yne.

Molecular Properties

Compound Namehept-1-en-6-yne
PubChem CID556172
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Namehept-1-en-6-yne
SMILESC#CCCCC=C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4H,2,5-7H2
InChIKeySPWJYVWGTHWHOX-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Penten-4-yne
CID 522708
1-Hexen-5-yne
CID 518966
1-Octen-7-yne
CID 524956
1,6-Heptadien-3-yne
CID 561780
Dec-9-en-1,3-diyne
CID 56837277
Non-1-en-8-yne
CID 11513743
Tridec-1-ene-6,12-diyne
CID 13273603
Tetradec-1-ene-7,13-diyne
CID 13273616
Undec-1-en-5,10-diyne
CID 15778165
1-Dodecene-5,11-diyne
CID 15778172
1,1-Dideuteriododec-1-en-5,11-diyne
CID 134994869
Oct-1-en-6-yne
CID 13759020

Frequently Asked Questions

What is the IUPAC name of hept-1-en-6-yne?
The IUPAC name of hept-1-en-6-yne (CID 556172) is hept-1-en-6-yne.
What is the SMILES notation for hept-1-en-6-yne?
The canonical SMILES for hept-1-en-6-yne is C#CCCCC=C.
What is the InChIKey of hept-1-en-6-yne?
The InChIKey is SPWJYVWGTHWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4H,2,5-7H2.
What are the key properties of hept-1-en-6-yne?
hept-1-en-6-yne has a molecular weight of 94.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-6-yne is sourced from PubChem (CID 556172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).