2-but-3-enoylhexadecanoic acid

C20H36O3 — CID 175195311

IUPAC2-but-3-enoylhexadecanoic acid
SMILESC=CCC(=O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(20(22)23)19(21)16-4-2/h4,18H,2-3,5-17H2,1H3,(H,22,23)
InChIKeyNQUGNRJCXHJPRS-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.92
Rot. Bonds17

About 2-but-3-enoylhexadecanoic acid

2-but-3-enoylhexadecanoic acid (PubChem CID 175195311) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-but-3-enoylhexadecanoic acid.

Molecular Properties

Compound Name2-but-3-enoylhexadecanoic acid
PubChem CID175195311
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2-but-3-enoylhexadecanoic acid
SMILESC=CCC(=O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(20(22)23)19(21)16-4-2/h4,18H,2-3,5-17H2,1H3,(H,22,23)
InChIKeyNQUGNRJCXHJPRS-UHFFFAOYSA-N
XLogP5.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
2-octanoylhexadecanoic acid
CID 159011592
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
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2-pentyldec-9-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoylhexadecanoic acid?
The IUPAC name of 2-but-3-enoylhexadecanoic acid (CID 175195311) is 2-but-3-enoylhexadecanoic acid.
What is the SMILES notation for 2-but-3-enoylhexadecanoic acid?
The canonical SMILES for 2-but-3-enoylhexadecanoic acid is C=CCC(=O)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-but-3-enoylhexadecanoic acid?
The InChIKey is NQUGNRJCXHJPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-18(20(22)23)19(21)16-4-2/h4,18H,2-3,5-17H2,1H3,(H,22,23).
What are the key properties of 2-but-3-enoylhexadecanoic acid?
2-but-3-enoylhexadecanoic acid has a molecular weight of 324.51 g/mol, XLogP of 5.92, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoylhexadecanoic acid is sourced from PubChem (CID 175195311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).