methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C16H24O5 — CID 134134102

IUPACmethyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCC1CC2(C=C(C(=O)OC)C1=O)OCCO2
InChIInChI=1S/C16H24O5/c1-3-4-5-6-7-12-10-16(20-8-9-21-16)11-13(14(12)17)15(18)19-2/h11-12H,3-10H2,1-2H3
InChIKeySFCQVHLBXOASMA-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.39
Rot. Bonds6

About methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 134134102) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID134134102
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCC1CC2(C=C(C(=O)OC)C1=O)OCCO2
InChIInChI=1S/C16H24O5/c1-3-4-5-6-7-12-10-16(20-8-9-21-16)11-13(14(12)17)15(18)19-2/h11-12H,3-10H2,1-2H3
InChIKeySFCQVHLBXOASMA-UHFFFAOYSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Homoancepsenolide acetate
CID 10366521
[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
CID 11744395
Hydroxyhomoancepsenolide acetate
CID 11744499
Ancepsenolide Acetate
CID 23427796
Hydroxyancepsenolide acetate
CID 23427797
(6R,9E,11aS)-11a-ethoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
CID 145958855
Methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134136096
Methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134153671
Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134155166
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
Methyl 2-[3-(1,3-dioxolan-2-yl)propyl]-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
CID 13293790
methyl (4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-carboxylate
CID 44603821

Frequently Asked Questions

What is the IUPAC name of methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 134134102) is methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCC1CC2(C=C(C(=O)OC)C1=O)OCCO2.
What is the InChIKey of methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is SFCQVHLBXOASMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-4-5-6-7-12-10-16(20-8-9-21-16)11-13(14(12)17)15(18)19-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 134134102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).