hept-6-enal

C7H12O — CID 5283320

IUPAChept-6-enal
SMILESC=CCCCCC=O
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2,7H,1,3-6H2
InChIKeyIOXPXHVBWFDRGS-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds5

About hept-6-enal

hept-6-enal (PubChem CID 5283320) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is hept-6-enal.

Molecular Properties

Compound Namehept-6-enal
PubChem CID5283320
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Namehept-6-enal
SMILESC=CCCCCC=O
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2,7H,1,3-6H2
InChIKeyIOXPXHVBWFDRGS-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

10-Undecenal
CID 8187
9-Decenal
CID 162392
4-Pentenal
CID 16418
Oct-6-enal
CID 62220
6-Octenal, (6E)-
CID 5283328
7-Octenal
CID 88947
8-Nonenal
CID 161998
6-Octenal, (6Z)-
CID 21158617
5-Hexenal
CID 69817
Tetradec-13-enal
CID 522841
4-Methylene-5-hexenal
CID 548982
11-Dodecenal
CID 3016614

Frequently Asked Questions

What is the IUPAC name of hept-6-enal?
The IUPAC name of hept-6-enal (CID 5283320) is hept-6-enal.
What is the SMILES notation for hept-6-enal?
The canonical SMILES for hept-6-enal is C=CCCCCC=O.
What is the InChIKey of hept-6-enal?
The InChIKey is IOXPXHVBWFDRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2,7H,1,3-6H2.
What are the key properties of hept-6-enal?
hept-6-enal has a molecular weight of 112.17 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enal is sourced from PubChem (CID 5283320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).