2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate

C20H27O13P — CID 141135002

IUPAC2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OC(C)OP(=O)(OC(C)OC(=O)C=C)OC(C)(OC(=O)C=C)C(=C)C(=O)OCCO
InChIInChI=1S/C20H27O13P/c1-8-16(22)28-14(5)31-34(26,32-15(6)29-17(23)9-2)33-20(7,30-18(24)10-3)13(4)19(25)27-12-11-21/h8-10,14-15,21H,1-4,11-12H2,5-7H3
InChIKeyRDAZKALCFQAHDG-UHFFFAOYSA-N
MW506.40 g/mol
LogP1.83
Rot. Bonds16

About 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate

2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate (PubChem CID 141135002) has the molecular formula C20H27O13P and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate
PubChem CID141135002
Molecular FormulaC20H27O13P
Molecular Weight506.40 g/mol
Exact Mass506.12
IUPAC Name2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OC(C)OP(=O)(OC(C)OC(=O)C=C)OC(C)(OC(=O)C=C)C(=C)C(=O)OCCO
InChIInChI=1S/C20H27O13P/c1-8-16(22)28-14(5)31-34(26,32-15(6)29-17(23)9-2)33-20(7,30-18(24)10-3)13(4)19(25)27-12-11-21/h8-10,14-15,21H,1-4,11-12H2,5-7H3
InChIKeyRDAZKALCFQAHDG-UHFFFAOYSA-N
XLogP1.83
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-dimethoxyphosphoryloxyethyl prop-2-enoate
CID 21386963
(3-methyl-3-prop-2-enoyloxybutan-2-yl) prop-2-enoate;propyl prop-2-enoate
CID 159133201
4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate
CID 20510116
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 87550777
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
ethane-1,2-diol;1-(2-methoxyethoxy)ethyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 174974032
2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
1-(2,2-dimethylpropylamino)ethyl prop-2-enoate
CID 22901740
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate?
The IUPAC name of 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate (CID 141135002) is 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate?
The canonical SMILES for 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate is C=CC(=O)OC(C)OP(=O)(OC(C)OC(=O)C=C)OC(C)(OC(=O)C=C)C(=C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate?
The InChIKey is RDAZKALCFQAHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O13P/c1-8-16(22)28-14(5)31-34(26,32-15(6)29-17(23)9-2)33-20(7,30-18(24)10-3)13(4)19(25)27-12-11-21/h8-10,14-15,21H,1-4,11-12H2,5-7H3.
What are the key properties of 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate?
2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate has a molecular weight of 506.40 g/mol, XLogP of 1.83, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[bis(1-prop-2-enoyloxyethoxy)phosphoryloxy]-2-methylidene-3-prop-2-enoyloxybutanoate is sourced from PubChem (CID 141135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).