methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate

C18H24O6 — CID 10947678

IUPACmethyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)C(=O)C1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C18H24O6/c1-11-6-7-18(23-8-9-24-18)17(3,4)14(11)16(21)15(20)12(2)10-13(19)22-5/h10H,6-9H2,1-5H3/b12-10+
InChIKeyPKEPBUKKIBPXGI-ZRDIBKRKSA-N
MW336.38 g/mol
LogP2.12
Rot. Bonds4

About methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate

methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate (PubChem CID 10947678) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
PubChem CID10947678
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namemethyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
SMILESCOC(=O)/C=C(\C)C(=O)C(=O)C1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C18H24O6/c1-11-6-7-18(23-8-9-24-18)17(3,4)14(11)16(21)15(20)12(2)10-13(19)22-5/h10H,6-9H2,1-5H3/b12-10+
InChIKeyPKEPBUKKIBPXGI-ZRDIBKRKSA-N
XLogP2.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(+)-Strigone
CID 23256101
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
(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-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102
[(E,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
CID 13858030
[(E,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
CID 13858031
[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate
CID 15378278
[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
CID 163003080
[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
CID 163003081
6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
CID 139256436
(-)-Strigone
CID 146675085
5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one
CID 10903433

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate?
The IUPAC name of methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate (CID 10947678) is methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate.
What is the SMILES notation for methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate?
The canonical SMILES for methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate is COC(=O)/C=C(\C)C(=O)C(=O)C1=C(C)CCC2(OCCO2)C1(C)C.
What is the InChIKey of methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate?
The InChIKey is PKEPBUKKIBPXGI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H24O6/c1-11-6-7-18(23-8-9-24-18)17(3,4)14(11)16(21)15(20)12(2)10-13(19)22-5/h10H,6-9H2,1-5H3/b12-10+.
What are the key properties of methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate?
methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate has a molecular weight of 336.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate is sourced from PubChem (CID 10947678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).