7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

C18H28O3 — CID 139673390

IUPAC7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCCCCCCCCC=CC12CCCCC1C(=O)OC2=O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(18)16(19)21-17(18)20/h10,13,15H,2-9,11-12,14H2,1H3
InChIKeyJMCJDBRPVUVIFE-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.55
Rot. Bonds8

About 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 139673390) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID139673390
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESCCCCCCCCC=CC12CCCCC1C(=O)OC2=O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(18)16(19)21-17(18)20/h10,13,15H,2-9,11-12,14H2,1H3
InChIKeyJMCJDBRPVUVIFE-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-Furandione, dihydro-3-(tetrapropenyl)-
CID 6438029
Bicyclo(2.2.2)oct-5-ene-2,3-dicarboxylic Anhydride
CID 220977
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Endo-bicyclo(2.2.2)oct-5-ene-2,3-dicarboxylic anhydride
CID 90468
4-Isopropyl-7-methyl-3a,4,7,7a-tetrahydro-4,7-ethanoisobenzofuran-1,3-dione
CID 3092153
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990
Oblongolide
CID 176630
5-((E)-4,8-Dimethyl-nona-3,7-dienyl)-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione
CID 13137195
Oblongolide G
CID 11637688
5-Methyl-7,7a-dihydroisobenzofuran-1,3(3aH,6H)-dione
CID 13608902
2,5-Furandione, 3-(docosen-1-yl)dihydro-
CID 6436718
5-(4,8,12-Trimethyl-tridecyl)-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione
CID 10362198

Frequently Asked Questions

What is the IUPAC name of 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 139673390) is 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is CCCCCCCCC=CC12CCCCC1C(=O)OC2=O.
What is the InChIKey of 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is JMCJDBRPVUVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(18)16(19)21-17(18)20/h10,13,15H,2-9,11-12,14H2,1H3.
What are the key properties of 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione?
7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 292.42 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-dec-1-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 139673390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).