methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate

C20H32O5 — CID 54547263

IUPACmethyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate
SMILESCCCCCC=CC=CC(CC(=O)CC(=O)OC)OC1CCCCO1
InChIInChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-12-18(15-17(21)16-19(22)23-2)25-20-13-10-11-14-24-20/h7-9,12,18,20H,3-6,10-11,13-16H2,1-2H3
InChIKeyZHJUZPCLCPGWSQ-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.11
Rot. Bonds12

About methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate

methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate (PubChem CID 54547263) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate.

Molecular Properties

Compound Namemethyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate
PubChem CID54547263
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate
SMILESCCCCCC=CC=CC(CC(=O)CC(=O)OC)OC1CCCCO1
InChIInChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-12-18(15-17(21)16-19(22)23-2)25-20-13-10-11-14-24-20/h7-9,12,18,20H,3-6,10-11,13-16H2,1-2H3
InChIKeyZHJUZPCLCPGWSQ-UHFFFAOYSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.11
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-9-acetyloxy-5-(oxan-2-yloxy)tetradec-6-enoate
CID 138975794
2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 14423966
methyl 2-[4-[(1E,3E)-penta-1,3-dienyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
CID 14724057
methyl (6E,8E)-5-(1-ethoxyethoxy)-3-oxotetradeca-6,8-dienoate
CID 20330595
methyl (6E,8E)-5-(2-methoxypropan-2-yloxy)-3-oxotetradeca-6,8-dienoate
CID 20330596
2,5-Dihydro-2,5-di-n-propoxy-2-(3'-carboisopropoxypropyl)furan
CID 21437427
Methyl 5-(2-methoxypropan-2-yloxy)-3-oxotetradeca-6,8-dienoate
CID 53690819
methyl 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
CID 53899220
Methyl 4-(1,3-pentadienyl)-1,5-dioxaspiro[5.5]undecane-2-acetate
CID 53899221
Methyl 5-(1-ethoxyethoxy)-3-oxotetradeca-6,8-dienoate
CID 53981295
Ethyl 5-hydroxy-8-(oxan-2-yloxy)-3-oxooct-6-enoate
CID 54299905
2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 54553065

Frequently Asked Questions

What is the IUPAC name of methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate?
The IUPAC name of methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate (CID 54547263) is methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate.
What is the SMILES notation for methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate?
The canonical SMILES for methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate is CCCCCC=CC=CC(CC(=O)CC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate?
The InChIKey is ZHJUZPCLCPGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-12-18(15-17(21)16-19(22)23-2)25-20-13-10-11-14-24-20/h7-9,12,18,20H,3-6,10-11,13-16H2,1-2H3.
What are the key properties of methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate?
methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate has a molecular weight of 352.47 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(oxan-2-yloxy)-3-oxotetradeca-6,8-dienoate is sourced from PubChem (CID 54547263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).