1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate

C12H23O6P — CID 174915368

IUPAC1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OP(=O)(O)OCCCCC
InChIInChI=1S/C12H23O6P/c1-5-7-8-9-16-19(14,15)18-11(6-2)17-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3,(H,14,15)
InChIKeyNVVPMBRZDXBPNN-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.17
Rot. Bonds10

About 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate

1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate (PubChem CID 174915368) has the molecular formula C12H23O6P and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate
PubChem CID174915368
Molecular FormulaC12H23O6P
Molecular Weight294.28 g/mol
Exact Mass294.12
IUPAC Name1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OP(=O)(O)OCCCCC
InChIInChI=1S/C12H23O6P/c1-5-7-8-9-16-19(14,15)18-11(6-2)17-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3,(H,14,15)
InChIKeyNVVPMBRZDXBPNN-UHFFFAOYSA-N
XLogP3.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

acetic acid;dioctyl hydrogen phosphate
CID 175176967
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 88647523
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
(2-carboxyoxy-1-hexylperoxyethyl) 2-methylprop-2-enoate
CID 88652816
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate (CID 174915368) is 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)OP(=O)(O)OCCCCC.
What is the InChIKey of 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is NVVPMBRZDXBPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O6P/c1-5-7-8-9-16-19(14,15)18-11(6-2)17-12(13)10(3)4/h11H,3,5-9H2,1-2,4H3,(H,14,15).
What are the key properties of 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate?
1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 294.28 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(pentoxy)phosphoryl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 174915368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).