methyl 8,13-dioxotrideca-9,11-dien-5-ynoate

C14H16O4 — CID 71325601

IUPACmethyl 8,13-dioxotrideca-9,11-dien-5-ynoate
SMILESCOC(=O)CCCC#CCC(=O)C=CC=CC=O
InChIInChI=1S/C14H16O4/c1-18-14(17)11-7-3-2-5-9-13(16)10-6-4-8-12-15/h4,6,8,10,12H,3,7,9,11H2,1H3
InChIKeySPSXBDVNVRNDTI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.60
Rot. Bonds7

About methyl 8,13-dioxotrideca-9,11-dien-5-ynoate

methyl 8,13-dioxotrideca-9,11-dien-5-ynoate (PubChem CID 71325601) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 8,13-dioxotrideca-9,11-dien-5-ynoate.

Molecular Properties

Compound Namemethyl 8,13-dioxotrideca-9,11-dien-5-ynoate
PubChem CID71325601
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 8,13-dioxotrideca-9,11-dien-5-ynoate
SMILESCOC(=O)CCCC#CCC(=O)C=CC=CC=O
InChIInChI=1S/C14H16O4/c1-18-14(17)11-7-3-2-5-9-13(16)10-6-4-8-12-15/h4,6,8,10,12H,3,7,9,11H2,1H3
InChIKeySPSXBDVNVRNDTI-UHFFFAOYSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 12-oxododec-8-ynoate
CID 131858509
methyl (6Z,8E)-5-hydroxy-10-oxodeca-6,8-dienoate
CID 88682053
methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl 10,15-dioxooctadeca-11,13-dienoate
CID 71343776
dimethyl oct-4-ynedioate
CID 10954517
methyl octadec-9-ynoate
CID 534587
methyl octadec-10-en-5-ynoate
CID 71365129
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl (E)-10-oxodec-8-enoate
CID 5362752
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-diynoate
CID 87561170
methyl 7,8-dioxooctanoate
CID 155039399

Frequently Asked Questions

What is the IUPAC name of methyl 8,13-dioxotrideca-9,11-dien-5-ynoate?
The IUPAC name of methyl 8,13-dioxotrideca-9,11-dien-5-ynoate (CID 71325601) is methyl 8,13-dioxotrideca-9,11-dien-5-ynoate.
What is the SMILES notation for methyl 8,13-dioxotrideca-9,11-dien-5-ynoate?
The canonical SMILES for methyl 8,13-dioxotrideca-9,11-dien-5-ynoate is COC(=O)CCCC#CCC(=O)C=CC=CC=O.
What is the InChIKey of methyl 8,13-dioxotrideca-9,11-dien-5-ynoate?
The InChIKey is SPSXBDVNVRNDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-18-14(17)11-7-3-2-5-9-13(16)10-6-4-8-12-15/h4,6,8,10,12H,3,7,9,11H2,1H3.
What are the key properties of methyl 8,13-dioxotrideca-9,11-dien-5-ynoate?
methyl 8,13-dioxotrideca-9,11-dien-5-ynoate has a molecular weight of 248.28 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,13-dioxotrideca-9,11-dien-5-ynoate is sourced from PubChem (CID 71325601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).