2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione

C12H16O3 — CID 138858022

IUPAC2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione
SMILESCCCCCCC1=CC12CC(=O)OC2=O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-9-7-12(9)8-10(13)15-11(12)14/h7H,2-6,8H2,1H3
InChIKeyHWVLBTQPMIGSFH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.36
Rot. Bonds5

About 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione

2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione (PubChem CID 138858022) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione.

Molecular Properties

Compound Name2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione
PubChem CID138858022
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione
SMILESCCCCCCC1=CC12CC(=O)OC2=O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-9-7-12(9)8-10(13)15-11(12)14/h7H,2-6,8H2,1H3
InChIKeyHWVLBTQPMIGSFH-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.36
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
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Orin lactone
CID 9942315
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990
5-((E)-4,8-Dimethyl-nona-3,7-dienyl)-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione
CID 13137195
5-Methyl-7,7a-dihydroisobenzofuran-1,3(3aH,6H)-dione
CID 13608902
2,5-Furandione, 3-(docosen-1-yl)dihydro-
CID 6436718
(2-Ethylhexenyl)succinic anhydride
CID 6439550
2,5-Furandione, 3-(cyclohexenyl)dihydro-
CID 230420
2,5-Furandione, dihydro-3-(tetracosen-1-yl)-
CID 6437974

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione?
The IUPAC name of 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione (CID 138858022) is 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione.
What is the SMILES notation for 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione?
The canonical SMILES for 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione is CCCCCCC1=CC12CC(=O)OC2=O.
What is the InChIKey of 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione?
The InChIKey is HWVLBTQPMIGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-6-9-7-12(9)8-10(13)15-11(12)14/h7H,2-6,8H2,1H3.
What are the key properties of 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione?
2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione has a molecular weight of 208.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-oxaspiro[2.4]hept-1-ene-4,6-dione is sourced from PubChem (CID 138858022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).