1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate

C15H24O4 — CID 22966966

IUPAC1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate
SMILESC=CCC(COC)OC(=O)/C=C/C(C)(C)C(=O)CC
InChIInChI=1S/C15H24O4/c1-6-8-12(11-18-5)19-14(17)9-10-15(3,4)13(16)7-2/h6,9-10,12H,1,7-8,11H2,2-5H3/b10-9+
InChIKeyJCALUGASQOVPTQ-MDZDMXLPSA-N
MW268.35 g/mol
LogP2.68
Rot. Bonds9

About 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate

1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate (PubChem CID 22966966) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate.

Molecular Properties

Compound Name1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate
PubChem CID22966966
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate
SMILESC=CCC(COC)OC(=O)/C=C/C(C)(C)C(=O)CC
InChIInChI=1S/C15H24O4/c1-6-8-12(11-18-5)19-14(17)9-10-15(3,4)13(16)7-2/h6,9-10,12H,1,7-8,11H2,2-5H3/b10-9+
InChIKeyJCALUGASQOVPTQ-MDZDMXLPSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
The IUPAC name of 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate (CID 22966966) is 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate.
What is the SMILES notation for 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
The canonical SMILES for 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate is C=CCC(COC)OC(=O)/C=C/C(C)(C)C(=O)CC.
What is the InChIKey of 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
The InChIKey is JCALUGASQOVPTQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-8-12(11-18-5)19-14(17)9-10-15(3,4)13(16)7-2/h6,9-10,12H,1,7-8,11H2,2-5H3/b10-9+.
What are the key properties of 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate has a molecular weight of 268.35 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypent-4-en-2-yl (E)-4,4-dimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 22966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).