heptanal;hept-1-ene

C14H28O — CID 174946758

IUPACheptanal;hept-1-ene
SMILESC=CCCCCC.CCCCCCC=O
InChIInChI=1S/C7H14O.C7H14/c1-2-3-4-5-6-7-8;1-3-5-7-6-4-2/h7H,2-6H2,1H3;3H,1,4-7H2,2H3
InChIKeyIKBDEWWMXFEHQB-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.91
Rot. Bonds9

About heptanal;hept-1-ene

heptanal;hept-1-ene (PubChem CID 174946758) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is heptanal;hept-1-ene.

Molecular Properties

Compound Nameheptanal;hept-1-ene
PubChem CID174946758
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Nameheptanal;hept-1-ene
SMILESC=CCCCCC.CCCCCCC=O
InChIInChI=1S/C7H14O.C7H14/c1-2-3-4-5-6-7-8;1-3-5-7-6-4-2/h7H,2-6H2,1H3;3H,1,4-7H2,2H3
InChIKeyIKBDEWWMXFEHQB-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.91
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

nonanal;oct-1-ene
CID 157284500
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
henicos-20-enal
CID 14559831
octadec-1-ene;tetradec-1-ene
CID 158470925
decanal;decane
CID 157361056
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
octadecane;octadec-1-ene
CID 162018238
tridec-12-enal
CID 57284057
heptanal;undec-10-enoic acid
CID 118865645
ruthenium;tridecanal
CID 175429355

Frequently Asked Questions

What is the IUPAC name of heptanal;hept-1-ene?
The IUPAC name of heptanal;hept-1-ene (CID 174946758) is heptanal;hept-1-ene.
What is the SMILES notation for heptanal;hept-1-ene?
The canonical SMILES for heptanal;hept-1-ene is C=CCCCCC.CCCCCCC=O.
What is the InChIKey of heptanal;hept-1-ene?
The InChIKey is IKBDEWWMXFEHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C7H14/c1-2-3-4-5-6-7-8;1-3-5-7-6-4-2/h7H,2-6H2,1H3;3H,1,4-7H2,2H3.
What are the key properties of heptanal;hept-1-ene?
heptanal;hept-1-ene has a molecular weight of 212.38 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanal;hept-1-ene is sourced from PubChem (CID 174946758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).