2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid

C17H29O6P — CID 101458042

IUPAC2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@](C)(CC(C(=O)O)P(=O)(OCC)OCC)C(=O)C1
InChIInChI=1S/C17H29O6P/c1-6-22-24(21,23-7-2)14(16(19)20)11-17(5)9-8-13(12(3)4)10-15(17)18/h13-14H,3,6-11H2,1-2,4-5H3,(H,19,20)/t13-,14?,17+/m1/s1
InChIKeyDDUOLODEYDXJKD-HFIQTRLSSA-N
MW360.39 g/mol
LogP4.05
Rot. Bonds9

About 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid

2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid (PubChem CID 101458042) has the molecular formula C17H29O6P and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid
PubChem CID101458042
Molecular FormulaC17H29O6P
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@](C)(CC(C(=O)O)P(=O)(OCC)OCC)C(=O)C1
InChIInChI=1S/C17H29O6P/c1-6-22-24(21,23-7-2)14(16(19)20)11-17(5)9-8-13(12(3)4)10-15(17)18/h13-14H,3,6-11H2,1-2,4-5H3,(H,19,20)/t13-,14?,17+/m1/s1
InChIKeyDDUOLODEYDXJKD-HFIQTRLSSA-N
XLogP4.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cis-(2S,5S)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11195724
2-diethoxyphosphoryl-3-[(1S)-1-methyl-2-oxocyclohexyl]propanoate
CID 23422027
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569
1-cyclopropyl-2-diethoxyphosphorylpropan-1-one
CID 71426215
(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine
CID 102420547
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane
CID 155716435
(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
CID 91573229
cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one
CID 130926086

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid?
The IUPAC name of 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid (CID 101458042) is 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid?
The canonical SMILES for 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid is C=C(C)[C@@H]1CC[C@@](C)(CC(C(=O)O)P(=O)(OCC)OCC)C(=O)C1.
What is the InChIKey of 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid?
The InChIKey is DDUOLODEYDXJKD-HFIQTRLSSA-N. The full InChI is InChI=1S/C17H29O6P/c1-6-22-24(21,23-7-2)14(16(19)20)11-17(5)9-8-13(12(3)4)10-15(17)18/h13-14H,3,6-11H2,1-2,4-5H3,(H,19,20)/t13-,14?,17+/m1/s1.
What are the key properties of 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid?
2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid has a molecular weight of 360.39 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-[(1S,4R)-1-methyl-2-oxo-4-prop-1-en-2-ylcyclohexyl]propanoic acid is sourced from PubChem (CID 101458042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).