[6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid

C13H28NO4P — CID 118200063

IUPAC[6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid
SMILESC=C(OCCN(C)C)C(C)(C)CC(CC)P(=O)(O)O
InChIInChI=1S/C13H28NO4P/c1-7-12(19(15,16)17)10-13(3,4)11(2)18-9-8-14(5)6/h12H,2,7-10H2,1,3-6H3,(H2,15,16,17)
InChIKeySJWBZLXGVICDFI-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.45
Rot. Bonds9

About [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid

[6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid (PubChem CID 118200063) has the molecular formula C13H28NO4P and a molecular weight of 293.34 g/mol. Its IUPAC name is [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid.

Molecular Properties

Compound Name[6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid
PubChem CID118200063
Molecular FormulaC13H28NO4P
Molecular Weight293.34 g/mol
Exact Mass293.18
IUPAC Name[6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid
SMILESC=C(OCCN(C)C)C(C)(C)CC(CC)P(=O)(O)O
InChIInChI=1S/C13H28NO4P/c1-7-12(19(15,16)17)10-13(3,4)11(2)18-9-8-14(5)6/h12H,2,7-10H2,1,3-6H3,(H2,15,16,17)
InChIKeySJWBZLXGVICDFI-UHFFFAOYSA-N
XLogP2.45
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 18717519
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3-phosphonopentane-1,1,1-tricarboxylic acid
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2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
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bis[2-(dimethylamino)ethyl] 2,3-dihydroxybutanedioate
CID 174588921
2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate
CID 170292984
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
[5-[2-(dimethylamino)ethoxy]-2-[2-(dimethylamino)ethoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 130314613
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 159218034

Frequently Asked Questions

What is the IUPAC name of [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid?
The IUPAC name of [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid (CID 118200063) is [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid.
What is the SMILES notation for [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid?
The canonical SMILES for [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid is C=C(OCCN(C)C)C(C)(C)CC(CC)P(=O)(O)O.
What is the InChIKey of [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid?
The InChIKey is SJWBZLXGVICDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO4P/c1-7-12(19(15,16)17)10-13(3,4)11(2)18-9-8-14(5)6/h12H,2,7-10H2,1,3-6H3,(H2,15,16,17).
What are the key properties of [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid?
[6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid has a molecular weight of 293.34 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)ethoxy]-5,5-dimethylhept-6-en-3-yl]phosphonic acid is sourced from PubChem (CID 118200063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).