methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C14H16O3 — CID 134855362

IUPACmethyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESC#CCCC1=C(C(=O)OC)[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C14H16O3/c1-3-4-8-12-13(14(15)16-2)10-7-5-6-9-11(10)17-12/h1,6,9-11H,4-5,7-8H2,2H3/t10-,11+/m0/s1
InChIKeyRFNRTEQGCVJIIE-WDEREUQCSA-N
MW232.28 g/mol
LogP2.19
Rot. Bonds3

About methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 134855362) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID134855362
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESC#CCCC1=C(C(=O)OC)[C@H]2CCC=C[C@H]2O1
InChIInChI=1S/C14H16O3/c1-3-4-8-12-13(14(15)16-2)10-7-5-6-9-11(10)17-12/h1,6,9-11H,4-5,7-8H2,2H3/t10-,11+/m0/s1
InChIKeyRFNRTEQGCVJIIE-WDEREUQCSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
methyl (4R,5S)-4-ethoxy-5-methylcyclopentene-1-carboxylate
CID 15937090
Methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 24946865
methyl (3aR,7aR)-2-(chloromethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134855263
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134972666
Methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 135083900
Ethyl 2-ethenyl-5-(3-methylbutyl)-2,3-dihydrofuran-4-carboxylate
CID 20191523
Ethyl 5-methyl-2-prop-2-enyl-2,3-dihydrofuran-4-carboxylate
CID 20191531
ethyl (3aS,6aS)-2,5-dimethyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 67544955

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 134855362) is methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is C#CCCC1=C(C(=O)OC)[C@H]2CCC=C[C@H]2O1.
What is the InChIKey of methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is RFNRTEQGCVJIIE-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-8-12-13(14(15)16-2)10-7-5-6-9-11(10)17-12/h1,6,9-11H,4-5,7-8H2,2H3/t10-,11+/m0/s1.
What are the key properties of methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134855362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).