hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium

C16H28O7P+ — CID 88952296

IUPAChydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCOC(C)(CC)[P+](=O)O
InChIInChI=1S/C16H27O7P/c1-5-16(4,24(19)20)23-10-8-6-7-9-14(17)21-11-12-22-15(18)13(2)3/h2,5-12H2,1,3-4H3/p+1
InChIKeyDDALVWUTSZJKME-UHFFFAOYSA-O
MW363.37 g/mol
LogP3.09
Rot. Bonds13

About hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium

hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium (PubChem CID 88952296) has the molecular formula C16H28O7P+ and a molecular weight of 363.37 g/mol. Its IUPAC name is hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium
PubChem CID88952296
Molecular FormulaC16H28O7P+
Molecular Weight363.37 g/mol
Exact Mass363.16
IUPAC Namehydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCOC(C)(CC)[P+](=O)O
InChIInChI=1S/C16H27O7P/c1-5-16(4,24(19)20)23-10-8-6-7-9-14(17)21-11-12-22-15(18)13(2)3/h2,5-12H2,1,3-4H3/p+1
InChIKeyDDALVWUTSZJKME-UHFFFAOYSA-O
XLogP3.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506025
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 54273036
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
(6-methoxy-6-oxohexoxy)-methyl-oxophosphanium;propyl 2-methylprop-2-enoate
CID 90836035
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium?
The IUPAC name of hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium (CID 88952296) is hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium.
What is the SMILES notation for hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium?
The canonical SMILES for hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium is C=C(C)C(=O)OCCOC(=O)CCCCCOC(C)(CC)[P+](=O)O.
What is the InChIKey of hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium?
The InChIKey is DDALVWUTSZJKME-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27O7P/c1-5-16(4,24(19)20)23-10-8-6-7-9-14(17)21-11-12-22-15(18)13(2)3/h2,5-12H2,1,3-4H3/p+1.
What are the key properties of hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium?
hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium has a molecular weight of 363.37 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexoxy]butan-2-yl]-oxophosphanium is sourced from PubChem (CID 88952296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).