[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid

C14H29N2O7P — CID 130314613

IUPAC[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid
SMILESCN(C)CCOC(=O)CCC(CP(=O)(O)O)C(=O)OCCN(C)C
InChIInChI=1S/C14H29N2O7P/c1-15(2)7-9-22-13(17)6-5-12(11-24(19,20)21)14(18)23-10-8-16(3)4/h12H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyGUMGYVPJTMLCJV-UHFFFAOYSA-N
MW368.37 g/mol
LogP-0.23
Rot. Bonds12

About [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid

[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid (PubChem CID 130314613) has the molecular formula C14H29N2O7P and a molecular weight of 368.37 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid
PubChem CID130314613
Molecular FormulaC14H29N2O7P
Molecular Weight368.37 g/mol
Exact Mass368.17
IUPAC Name[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid
SMILESCN(C)CCOC(=O)CCC(CP(=O)(O)O)C(=O)OCCN(C)C
InChIInChI=1S/C14H29N2O7P/c1-15(2)7-9-22-13(17)6-5-12(11-24(19,20)21)14(18)23-10-8-16(3)4/h12H,5-11H2,1-4H3,(H2,19,20,21)
InChIKeyGUMGYVPJTMLCJV-UHFFFAOYSA-N
XLogP-0.23
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
CID 118871938
2-(dimethylamino)ethyl 4-oxopentanoate
CID 21027209
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
4-amino-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 170721410
(2S)-2-acetamido-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 71358024
bis[2-(dimethylamino)ethyl] 2,3-dihydroxybutanedioate
CID 174588921
[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid
CID 118896159
2-(dimethylamino)ethyl 6,8-bis(sulfanyl)octanoate
CID 23298470
2-(dimethylamino)ethyl 2-hydroxypropanoate
CID 14179203
dibutyl 2-propylpentanedioate
CID 175323703
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
2-hydroxyethyl 3-(dimethylamino)propanoate
CID 20769160

Frequently Asked Questions

What is the IUPAC name of [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid?
The IUPAC name of [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid (CID 130314613) is [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid.
What is the SMILES notation for [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid?
The canonical SMILES for [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid is CN(C)CCOC(=O)CCC(CP(=O)(O)O)C(=O)OCCN(C)C.
What is the InChIKey of [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid?
The InChIKey is GUMGYVPJTMLCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O7P/c1-15(2)7-9-22-13(17)6-5-12(11-24(19,20)21)14(18)23-10-8-16(3)4/h12H,5-11H2,1-4H3,(H2,19,20,21).
What are the key properties of [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid?
[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid has a molecular weight of 368.37 g/mol, XLogP of -0.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid is sourced from PubChem (CID 130314613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).