(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one

C18H26O2 — CID 138982312

IUPAC(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCCCCCC/C=C/C=C1/CO[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-15-14-20-18(2)12-11-16(19)13-17(15)18/h8-12,17H,3-7,13-14H2,1-2H3/b9-8+,15-10-/t17-,18-/m1/s1
InChIKeyVRGRLRAJASKYBS-VIFXFLBNSA-N
MW274.40 g/mol
LogP4.37
Rot. Bonds6

About (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one

(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 138982312) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID138982312
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCCCCCC/C=C/C=C1/CO[C@]2(C)C=CC(=O)C[C@H]12
InChIInChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-15-14-20-18(2)12-11-16(19)13-17(15)18/h8-12,17H,3-7,13-14H2,1-2H3/b9-8+,15-10-/t17-,18-/m1/s1
InChIKeyVRGRLRAJASKYBS-VIFXFLBNSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 138982312) is (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one is CCCCCC/C=C/C=C1/CO[C@]2(C)C=CC(=O)C[C@H]12.
What is the InChIKey of (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is VRGRLRAJASKYBS-VIFXFLBNSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-4-5-6-7-8-9-10-15-14-20-18(2)12-11-16(19)13-17(15)18/h8-12,17H,3-7,13-14H2,1-2H3/b9-8+,15-10-/t17-,18-/m1/s1.
What are the key properties of (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 274.40 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 138982312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).