methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate

C15H27O6P — CID 71514273

IUPACmethyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate
SMILESCCCCCC(/C=C/P(=O)(OC)OC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C15H27O6P/c1-6-7-8-9-13(10-11-22(18,20-4)21-5)14(12(2)16)15(17)19-3/h10-11,13-14H,6-9H2,1-5H3/b11-10+
InChIKeyYLXNOQLUVCMOCG-ZHACJKMWSA-N
MW334.35 g/mol
LogP3.56
Rot. Bonds11

About methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate

methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate (PubChem CID 71514273) has the molecular formula C15H27O6P and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate
PubChem CID71514273
Molecular FormulaC15H27O6P
Molecular Weight334.35 g/mol
Exact Mass334.15
IUPAC Namemethyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate
SMILESCCCCCC(/C=C/P(=O)(OC)OC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C15H27O6P/c1-6-7-8-9-13(10-11-22(18,20-4)21-5)14(12(2)16)15(17)19-3/h10-11,13-14H,6-9H2,1-5H3/b11-10+
InChIKeyYLXNOQLUVCMOCG-ZHACJKMWSA-N
XLogP3.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
CID 24977021
methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid
CID 71514742
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
methyl 2-acetyloctadecanoate
CID 88766742
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
CID 10644349
methyl (2R)-2-dimethoxyphosphoryldodecanoate
CID 98566008
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluorododecanoate
CID 86171800
(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
CID 58108348
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate?
The IUPAC name of methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate (CID 71514273) is methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate.
What is the SMILES notation for methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate?
The canonical SMILES for methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate is CCCCCC(/C=C/P(=O)(OC)OC)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate?
The InChIKey is YLXNOQLUVCMOCG-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H27O6P/c1-6-7-8-9-13(10-11-22(18,20-4)21-5)14(12(2)16)15(17)19-3/h10-11,13-14H,6-9H2,1-5H3/b11-10+.
What are the key properties of methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate?
methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate has a molecular weight of 334.35 g/mol, XLogP of 3.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate is sourced from PubChem (CID 71514273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).