potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate

C18H25KO5 — CID 21053278

IUPACpotassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate
SMILESCCC(CC(CCc1ccccc1)C(=O)OCCOC)C(=O)[O-].[K+]
InChIInChI=1S/C18H26O5.K/c1-3-15(17(19)20)13-16(18(21)23-12-11-22-2)10-9-14-7-5-4-6-8-14;/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyRNTSHESXGNHSEB-UHFFFAOYSA-M
MW360.49 g/mol
LogP-1.40
Rot. Bonds11

About potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate

potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate (PubChem CID 21053278) has the molecular formula C18H25KO5 and a molecular weight of 360.49 g/mol. Its IUPAC name is potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate.

Molecular Properties

Compound Namepotassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate
PubChem CID21053278
Molecular FormulaC18H25KO5
Molecular Weight360.49 g/mol
Exact Mass360.13
IUPAC Namepotassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate
SMILESCCC(CC(CCc1ccccc1)C(=O)OCCOC)C(=O)[O-].[K+]
InChIInChI=1S/C18H26O5.K/c1-3-15(17(19)20)13-16(18(21)23-12-11-22-2)10-9-14-7-5-4-6-8-14;/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyRNTSHESXGNHSEB-UHFFFAOYSA-M
XLogP-1.40
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
3-amino-1-methoxy-7-phenylheptan-4-one
CID 116567219
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
(1-methoxy-5-phenylpentan-3-yl) sulfamate
CID 102287508
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-(2-phenylethyl)propanedioate
CID 21465102
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736

Frequently Asked Questions

What is the IUPAC name of potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate?
The IUPAC name of potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate (CID 21053278) is potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate.
What is the SMILES notation for potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate?
The canonical SMILES for potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate is CCC(CC(CCc1ccccc1)C(=O)OCCOC)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate?
The InChIKey is RNTSHESXGNHSEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O5.K/c1-3-15(17(19)20)13-16(18(21)23-12-11-22-2)10-9-14-7-5-4-6-8-14;/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate?
potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate has a molecular weight of 360.49 g/mol, XLogP of -1.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-ethyl-4-(2-methoxyethoxycarbonyl)-6-phenylhexanoate is sourced from PubChem (CID 21053278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).