methoxycarbonyl 6-oxopentadeca-2,4-dienoate

C17H26O5 — CID 174627632

IUPACmethoxycarbonyl 6-oxopentadeca-2,4-dienoate
SMILESCCCCCCCCCC(=O)C=CC=CC(=O)OC(=O)OC
InChIInChI=1S/C17H26O5/c1-3-4-5-6-7-8-9-12-15(18)13-10-11-14-16(19)22-17(20)21-2/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyFWXBVFGFHILRMV-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.12
Rot. Bonds11

About methoxycarbonyl 6-oxopentadeca-2,4-dienoate

methoxycarbonyl 6-oxopentadeca-2,4-dienoate (PubChem CID 174627632) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methoxycarbonyl 6-oxopentadeca-2,4-dienoate.

Molecular Properties

Compound Namemethoxycarbonyl 6-oxopentadeca-2,4-dienoate
PubChem CID174627632
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethoxycarbonyl 6-oxopentadeca-2,4-dienoate
SMILESCCCCCCCCCC(=O)C=CC=CC(=O)OC(=O)OC
InChIInChI=1S/C17H26O5/c1-3-4-5-6-7-8-9-12-15(18)13-10-11-14-16(19)22-17(20)21-2/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyFWXBVFGFHILRMV-UHFFFAOYSA-N
XLogP4.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 6-oxopentadeca-2,4-dienoate?
The IUPAC name of methoxycarbonyl 6-oxopentadeca-2,4-dienoate (CID 174627632) is methoxycarbonyl 6-oxopentadeca-2,4-dienoate.
What is the SMILES notation for methoxycarbonyl 6-oxopentadeca-2,4-dienoate?
The canonical SMILES for methoxycarbonyl 6-oxopentadeca-2,4-dienoate is CCCCCCCCCC(=O)C=CC=CC(=O)OC(=O)OC.
What is the InChIKey of methoxycarbonyl 6-oxopentadeca-2,4-dienoate?
The InChIKey is FWXBVFGFHILRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-4-5-6-7-8-9-12-15(18)13-10-11-14-16(19)22-17(20)21-2/h10-11,13-14H,3-9,12H2,1-2H3.
What are the key properties of methoxycarbonyl 6-oxopentadeca-2,4-dienoate?
methoxycarbonyl 6-oxopentadeca-2,4-dienoate has a molecular weight of 310.39 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 6-oxopentadeca-2,4-dienoate is sourced from PubChem (CID 174627632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).