1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid

C9H19O7P — CID 175051350

IUPAC1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
SMILESC=C(C)C(=O)OC(O)CCCC.O=P(O)(O)O
InChIInChI=1S/C9H16O3.H3O4P/c1-4-5-6-8(10)12-9(11)7(2)3;1-5(2,3)4/h8,10H,2,4-6H2,1,3H3;(H3,1,2,3,4)
InChIKeyWWFFXTLDHQAVPB-UHFFFAOYSA-N
MW270.22 g/mol
LogP0.69
Rot. Bonds5

About 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid

1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid (PubChem CID 175051350) has the molecular formula C9H19O7P and a molecular weight of 270.22 g/mol. Its IUPAC name is 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid.

Molecular Properties

Compound Name1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
PubChem CID175051350
Molecular FormulaC9H19O7P
Molecular Weight270.22 g/mol
Exact Mass270.09
IUPAC Name1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid
SMILESC=C(C)C(=O)OC(O)CCCC.O=P(O)(O)O
InChIInChI=1S/C9H16O3.H3O4P/c1-4-5-6-8(10)12-9(11)7(2)3;1-5(2,3)4/h8,10H,2,4-6H2,1,3H3;(H3,1,2,3,4)
InChIKeyWWFFXTLDHQAVPB-UHFFFAOYSA-N
XLogP0.69
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
CID 87399518
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
1-methoxypentyl 2-methylprop-2-enoate
CID 140764289
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
3-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)heptanoic acid
CID 87243424
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid?
The IUPAC name of 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid (CID 175051350) is 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid.
What is the SMILES notation for 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid?
The canonical SMILES for 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid is C=C(C)C(=O)OC(O)CCCC.O=P(O)(O)O.
What is the InChIKey of 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid?
The InChIKey is WWFFXTLDHQAVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.H3O4P/c1-4-5-6-8(10)12-9(11)7(2)3;1-5(2,3)4/h8,10H,2,4-6H2,1,3H3;(H3,1,2,3,4).
What are the key properties of 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid?
1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid has a molecular weight of 270.22 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentyl 2-methylprop-2-enoate;phosphoric acid is sourced from PubChem (CID 175051350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).