methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C14H20O3 — CID 134900409

IUPACmethyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCCCC1=C(C(=O)OC)[C@@H]2CCC=C[C@@H]2O1
InChIInChI=1S/C14H20O3/c1-3-4-8-12-13(14(15)16-2)10-7-5-6-9-11(10)17-12/h6,9-11H,3-5,7-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyRLXYARYMRISYCA-MNOVXSKESA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds4

About methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 134900409) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID134900409
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCCCCC1=C(C(=O)OC)[C@@H]2CCC=C[C@@H]2O1
InChIInChI=1S/C14H20O3/c1-3-4-8-12-13(14(15)16-2)10-7-5-6-9-11(10)17-12/h6,9-11H,3-5,7-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyRLXYARYMRISYCA-MNOVXSKESA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 134900409) is methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is CCCCC1=C(C(=O)OC)[C@@H]2CCC=C[C@@H]2O1.
What is the InChIKey of methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is RLXYARYMRISYCA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-8-12-13(14(15)16-2)10-7-5-6-9-11(10)17-12/h6,9-11H,3-5,7-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134900409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).