2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid

C15H20O6 — CID 174201116

IUPAC2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid
SMILESCCC[C@]12CCCC=C1C(C(CC(=O)O)C(=O)O)OC2=O
InChIInChI=1S/C15H20O6/c1-2-6-15-7-4-3-5-10(15)12(21-14(15)20)9(13(18)19)8-11(16)17/h5,9,12H,2-4,6-8H2,1H3,(H,16,17)(H,18,19)/t9?,12?,15-/m0/s1
InChIKeyOKARKGQSZAECFR-CQWGXMFFSA-N
MW296.32 g/mol
LogP1.98
Rot. Bonds6

About 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid

2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid (PubChem CID 174201116) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid
PubChem CID174201116
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid
SMILESCCC[C@]12CCCC=C1C(C(CC(=O)O)C(=O)O)OC2=O
InChIInChI=1S/C15H20O6/c1-2-6-15-7-4-3-5-10(15)12(21-14(15)20)9(13(18)19)8-11(16)17/h5,9,12H,2-4,6-8H2,1H3,(H,16,17)(H,18,19)/t9?,12?,15-/m0/s1
InChIKeyOKARKGQSZAECFR-CQWGXMFFSA-N
XLogP1.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid?
The IUPAC name of 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid (CID 174201116) is 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid.
What is the SMILES notation for 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid?
The canonical SMILES for 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid is CCC[C@]12CCCC=C1C(C(CC(=O)O)C(=O)O)OC2=O.
What is the InChIKey of 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid?
The InChIKey is OKARKGQSZAECFR-CQWGXMFFSA-N. The full InChI is InChI=1S/C15H20O6/c1-2-6-15-7-4-3-5-10(15)12(21-14(15)20)9(13(18)19)8-11(16)17/h5,9,12H,2-4,6-8H2,1H3,(H,16,17)(H,18,19)/t9?,12?,15-/m0/s1.
What are the key properties of 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid?
2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid has a molecular weight of 296.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]butanedioic acid is sourced from PubChem (CID 174201116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).