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

C23H30O5 — CID 162916784

IUPAC2-[(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
SMILESC=C(C)[C@H]1Cc2cc(COC(=O)[C@H](C)C(=CCCCCC)C(=O)O)ccc2O1
InChIInChI=1S/C23H30O5/c1-5-6-7-8-9-19(22(24)25)16(4)23(26)27-14-17-10-11-20-18(12-17)13-21(28-20)15(2)3/h9-12,16,21H,2,5-8,13-14H2,1,3-4H3,(H,24,25)/t16-,21-/m1/s1
InChIKeyZWJBVZKAYJMZCN-IIBYNOLFSA-N
MW386.49 g/mol
LogP4.84
Rot. Bonds10

About 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

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 (PubChem CID 162916784) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162916784
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name2-[(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
SMILESC=C(C)[C@H]1Cc2cc(COC(=O)[C@H](C)C(=CCCCCC)C(=O)O)ccc2O1
InChIInChI=1S/C23H30O5/c1-5-6-7-8-9-19(22(24)25)16(4)23(26)27-14-17-10-11-20-18(12-17)13-21(28-20)15(2)3/h9-12,16,21H,2,5-8,13-14H2,1,3-4H3,(H,24,25)/t16-,21-/m1/s1
InChIKeyZWJBVZKAYJMZCN-IIBYNOLFSA-N
XLogP4.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1Cc2cc(COC(=O)[C@H](C)C(=CCCCCC)C(=O)O)ccc2O1.
What is the InChIKey of 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?
The InChIKey is ZWJBVZKAYJMZCN-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H30O5/c1-5-6-7-8-9-19(22(24)25)16(4)23(26)27-14-17-10-11-20-18(12-17)13-21(28-20)15(2)3/h9-12,16,21H,2,5-8,13-14H2,1,3-4H3,(H,24,25)/t16-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.49 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162916784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).