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

C19H28O4 — CID 170720119

IUPACcyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCC[C@]12CCCC=C1C(CC(=O)OC1CCCCC1)OC2=O
InChIInChI=1S/C19H28O4/c1-2-11-19-12-7-6-10-15(19)16(23-18(19)21)13-17(20)22-14-8-4-3-5-9-14/h10,14,16H,2-9,11-13H2,1H3/t16?,19-/m0/s1
InChIKeyUCHXEXGCPPNBDE-CVMIBEPCSA-N
MW320.43 g/mol
LogP4.07
Rot. Bonds5

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

cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (PubChem CID 170720119) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
PubChem CID170720119
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namecyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCC[C@]12CCCC=C1C(CC(=O)OC1CCCCC1)OC2=O
InChIInChI=1S/C19H28O4/c1-2-11-19-12-7-6-10-15(19)16(23-18(19)21)13-17(20)22-14-8-4-3-5-9-14/h10,14,16H,2-9,11-13H2,1H3/t16?,19-/m0/s1
InChIKeyUCHXEXGCPPNBDE-CVMIBEPCSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
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 cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The IUPAC name of cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (CID 170720119) is cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is CCC[C@]12CCCC=C1C(CC(=O)OC1CCCCC1)OC2=O.
What is the InChIKey of cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The InChIKey is UCHXEXGCPPNBDE-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-11-19-12-7-6-10-15(19)16(23-18(19)21)13-17(20)22-14-8-4-3-5-9-14/h10,14,16H,2-9,11-13H2,1H3/t16?,19-/m0/s1.
What are the key properties of cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate has a molecular weight of 320.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 170720119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).