hept-5-ynal

C7H10O — CID 11040651

IUPAChept-5-ynal
SMILESCC#CCCCC=O
InChIInChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h7H,4-6H2,1H3
InChIKeyDQNOBCJGUXBBBF-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.38
Rot. Bonds3

About hept-5-ynal

hept-5-ynal (PubChem CID 11040651) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is hept-5-ynal.

Molecular Properties

Compound Namehept-5-ynal
PubChem CID11040651
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Namehept-5-ynal
SMILESCC#CCCCC=O
InChIInChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h7H,4-6H2,1H3
InChIKeyDQNOBCJGUXBBBF-UHFFFAOYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-5-ynal?
The IUPAC name of hept-5-ynal (CID 11040651) is hept-5-ynal.
What is the SMILES notation for hept-5-ynal?
The canonical SMILES for hept-5-ynal is CC#CCCCC=O.
What is the InChIKey of hept-5-ynal?
The InChIKey is DQNOBCJGUXBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h7H,4-6H2,1H3.
What are the key properties of hept-5-ynal?
hept-5-ynal has a molecular weight of 110.16 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-5-ynal is sourced from PubChem (CID 11040651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).