2-prop-2-enyloctadecanal

C21H40O — CID 173235739

IUPAC2-prop-2-enyloctadecanal
SMILESC=CCC(C=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(20-22)18-4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKeyVYSDAIQCNAJXNL-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.25
Rot. Bonds18

About 2-prop-2-enyloctadecanal

2-prop-2-enyloctadecanal (PubChem CID 173235739) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 2-prop-2-enyloctadecanal.

Molecular Properties

Compound Name2-prop-2-enyloctadecanal
PubChem CID173235739
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name2-prop-2-enyloctadecanal
SMILESC=CCC(C=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(20-22)18-4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKeyVYSDAIQCNAJXNL-UHFFFAOYSA-N
XLogP7.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.25
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

2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656
2-ethylheptadecanal
CID 18629573
18-hydroxy-2-prop-2-enyloctadecanal
CID 173140058
2-propyldodec-11-enal
CID 142653916
17-prop-2-enyltetratriacontane
CID 173452630
4-prop-2-enylpentadec-1-ene
CID 54427529
2-(6-chlorohexyl)dodecanal
CID 175197438
2-undecylpentadecanedial
CID 91207185
2-(2-chloroethyl)decanal
CID 175197412
10-ethenylnonadecane
CID 57244946
2-(2-aminoethyl)heptanal
CID 163417417

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyloctadecanal?
The IUPAC name of 2-prop-2-enyloctadecanal (CID 173235739) is 2-prop-2-enyloctadecanal.
What is the SMILES notation for 2-prop-2-enyloctadecanal?
The canonical SMILES for 2-prop-2-enyloctadecanal is C=CCC(C=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-prop-2-enyloctadecanal?
The InChIKey is VYSDAIQCNAJXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(20-22)18-4-2/h4,20-21H,2-3,5-19H2,1H3.
What are the key properties of 2-prop-2-enyloctadecanal?
2-prop-2-enyloctadecanal has a molecular weight of 308.55 g/mol, XLogP of 7.25, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyloctadecanal is sourced from PubChem (CID 173235739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).