henicos-20-enal

C21H40O — CID 14559831

IUPAChenicos-20-enal
SMILESC=CCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h2,21H,1,3-20H2
InChIKeyITMZGPKTCRPRSD-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.39
Rot. Bonds19

About henicos-20-enal

henicos-20-enal (PubChem CID 14559831) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is henicos-20-enal.

Molecular Properties

Compound Namehenicos-20-enal
PubChem CID14559831
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Namehenicos-20-enal
SMILESC=CCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h2,21H,1,3-20H2
InChIKeyITMZGPKTCRPRSD-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.39
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

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heptanal;hept-1-ene
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5-non-8-enyltetradec-13-enal
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heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
pentadecanedial
CID 22887412
pent-4-enal
CID 16418
heptanal;undec-10-enoic acid
CID 118865645
6-hex-5-enyl-6-(methylamino)dodec-11-enal
CID 137495884
heptahexaconta-1,23,66-triene
CID 57275880

Frequently Asked Questions

What is the IUPAC name of henicos-20-enal?
The IUPAC name of henicos-20-enal (CID 14559831) is henicos-20-enal.
What is the SMILES notation for henicos-20-enal?
The canonical SMILES for henicos-20-enal is C=CCCCCCCCCCCCCCCCCCCC=O.
What is the InChIKey of henicos-20-enal?
The InChIKey is ITMZGPKTCRPRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h2,21H,1,3-20H2.
What are the key properties of henicos-20-enal?
henicos-20-enal has a molecular weight of 308.55 g/mol, XLogP of 7.39, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-20-enal is sourced from PubChem (CID 14559831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).