ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

C12H17ClO3 — CID 11536072

IUPACethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC(CCl)CC2CCC1
InChIInChI=1S/C12H17ClO3/c1-2-15-12(14)10-5-3-4-8-6-9(7-13)16-11(8)10/h8-9H,2-7H2,1H3
InChIKeyKQPSQPUIHZYNQS-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.63
Rot. Bonds3

About ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 11536072) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID11536072
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Nameethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC(CCl)CC2CCC1
InChIInChI=1S/C12H17ClO3/c1-2-15-12(14)10-5-3-4-8-6-9(7-13)16-11(8)10/h8-9H,2-7H2,1H3
InChIKeyKQPSQPUIHZYNQS-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11148504
Ethyl 2-(chloromethyl)-4-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11572446
Ethyl 2-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 12190395
(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165
(3E,4R,5R)-3-(1-chloroethylidene)-4-(chloromethyl)-5-propyloxolan-2-one
CID 10444151
Methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11499378
methyl 2-(chloromethyl)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[b]furan-8-carboxylate
CID 11637342
Methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11644262
Ethyl 2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11715344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 11536072) is ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is CCOC(=O)C1=C2OC(CCl)CC2CCC1.
What is the InChIKey of ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is KQPSQPUIHZYNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-2-15-12(14)10-5-3-4-8-6-9(7-13)16-11(8)10/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 244.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 11536072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).