heptanal

C7H14O — CID 8130

IUPACheptanal
SMILESCCCCCCC=O
InChIInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKeyFXHGMKSSBGDXIY-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.16
Rot. Bonds5

About heptanal

heptanal (PubChem CID 8130) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is heptanal.

Molecular Properties

Compound Nameheptanal
PubChem CID8130
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Nameheptanal
SMILESCCCCCCC=O
InChIInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKeyFXHGMKSSBGDXIY-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.16
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'}

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Frequently Asked Questions

What is the IUPAC name of heptanal?
The IUPAC name of heptanal (CID 8130) is heptanal.
What is the SMILES notation for heptanal?
The canonical SMILES for heptanal is CCCCCCC=O.
What is the InChIKey of heptanal?
The InChIKey is FXHGMKSSBGDXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3.
What are the key properties of heptanal?
heptanal has a molecular weight of 114.19 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanal is sourced from PubChem (CID 8130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).