(3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C16H26O2 — CID 169408891

IUPAC(3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCCCCCCCC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-8-11-16-12-9-7-10-14(16)18-15(17)13-16/h7,10,14H,2-6,8-9,11-13H2,1H3/t14-,16-/m0/s1
InChIKeyIEKYHLIEMPNXHC-HOCLYGCPSA-N
MW250.38 g/mol
LogP4.39
Rot. Bonds7

About (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408891) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408891
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCCCCCCCC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-8-11-16-12-9-7-10-14(16)18-15(17)13-16/h7,10,14H,2-6,8-9,11-13H2,1H3/t14-,16-/m0/s1
InChIKeyIEKYHLIEMPNXHC-HOCLYGCPSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408891) is (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is CCCCCCCC[C@@]12CCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is IEKYHLIEMPNXHC-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-4-5-6-8-11-16-12-9-7-10-14(16)18-15(17)13-16/h7,10,14H,2-6,8-9,11-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-octyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).