2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate

C31H46O4 — CID 78141741

IUPAC2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate
SMILESC=C(COC(=O)CCCCCCCC=CCCCCCCCC)C1Cc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C31H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(33)34-24-25(2)30-23-28-22-27(26(3)32)20-21-29(28)35-30/h11-12,20-22,30H,2,4-10,13-19,23-24H2,1,3H3
InChIKeyXHZDCOHEWFWFQX-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.33
Rot. Bonds19

About 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate

2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate (PubChem CID 78141741) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate.

Molecular Properties

Compound Name2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate
PubChem CID78141741
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate
SMILESC=C(COC(=O)CCCCCCCC=CCCCCCCCC)C1Cc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C31H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(33)34-24-25(2)30-23-28-22-27(26(3)32)20-21-29(28)35-30/h11-12,20-22,30H,2,4-10,13-19,23-24H2,1,3H3
InChIKeyXHZDCOHEWFWFQX-UHFFFAOYSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate
CID 163157267
phenacyl octadec-6-enoate
CID 71430261
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
CID 90892549
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
CID 91707951
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
2-[(2R)-1-oxo-1-[[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methoxy]propan-2-yl]oct-2-enoic acid
CID 162916784
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
2-methylpropyl (E)-octadec-10-enoate
CID 21291237

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate?
The IUPAC name of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate (CID 78141741) is 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate.
What is the SMILES notation for 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate?
The canonical SMILES for 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate is C=C(COC(=O)CCCCCCCC=CCCCCCCCC)C1Cc2cc(C(C)=O)ccc2O1.
What is the InChIKey of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate?
The InChIKey is XHZDCOHEWFWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(33)34-24-25(2)30-23-28-22-27(26(3)32)20-21-29(28)35-30/h11-12,20-22,30H,2,4-10,13-19,23-24H2,1,3H3.
What are the key properties of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate?
2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate has a molecular weight of 482.71 g/mol, XLogP of 8.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl octadec-9-enoate is sourced from PubChem (CID 78141741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).