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

C18H26O5 — CID 11131090

IUPACmethyl (E)-3-methyl-4-oxo-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)CC1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C18H26O5/c1-12-6-7-18(22-8-9-23-18)17(3,4)14(12)11-15(19)13(2)10-16(20)21-5/h10H,6-9,11H2,1-5H3/b13-10+
InChIKeyYVCWUEPPNZVHBM-JLHYYAGUSA-N
MW322.40 g/mol
LogP2.94
Rot. Bonds4

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

methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate (PubChem CID 11131090) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (E)-3-methyl-4-oxo-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-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
PubChem CID11131090
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl (E)-3-methyl-4-oxo-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)CC1=C(C)CCC2(OCCO2)C1(C)C
InChIInChI=1S/C18H26O5/c1-12-6-7-18(22-8-9-23-18)17(3,4)14(12)11-15(19)13(2)10-16(20)21-5/h10H,6-9,11H2,1-5H3/b13-10+
InChIKeyYVCWUEPPNZVHBM-JLHYYAGUSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-4-oxo-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-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate (CID 11131090) is methyl (E)-3-methyl-4-oxo-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-oxo-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-oxo-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)CC1=C(C)CCC2(OCCO2)C1(C)C.
What is the InChIKey of methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate?
The InChIKey is YVCWUEPPNZVHBM-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H26O5/c1-12-6-7-18(22-8-9-23-18)17(3,4)14(12)11-15(19)13(2)10-16(20)21-5/h10H,6-9,11H2,1-5H3/b13-10+.
What are the key properties of methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate?
methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate is sourced from PubChem (CID 11131090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).