1-phosphonooxypentan-2-yl 2-methylprop-2-enoate

C9H17O6P — CID 141037886

IUPAC1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)COP(=O)(O)O
InChIInChI=1S/C9H17O6P/c1-4-5-8(6-14-16(11,12)13)15-9(10)7(2)3/h8H,2,4-6H2,1,3H3,(H2,11,12,13)
InChIKeyNSUCRNIWYRNSAN-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.38
Rot. Bonds7

About 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate

1-phosphonooxypentan-2-yl 2-methylprop-2-enoate (PubChem CID 141037886) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
PubChem CID141037886
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)COP(=O)(O)O
InChIInChI=1S/C9H17O6P/c1-4-5-8(6-14-16(11,12)13)15-9(10)7(2)3/h8H,2,4-6H2,1,3H3,(H2,11,12,13)
InChIKeyNSUCRNIWYRNSAN-UHFFFAOYSA-N
XLogP1.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
CID 90186290
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
CID 174752155
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
CID 87184704
1-[hydroxy(2-prop-2-enoyloxypentoxy)phosphoryl]oxypentan-2-yl prop-2-enoate
CID 164851657
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
2,2-bis(2-methylprop-2-enoyloxy)ethoxy-methylphosphinic acid
CID 151668958

Frequently Asked Questions

What is the IUPAC name of 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate (CID 141037886) is 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)COP(=O)(O)O.
What is the InChIKey of 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate?
The InChIKey is NSUCRNIWYRNSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O6P/c1-4-5-8(6-14-16(11,12)13)15-9(10)7(2)3/h8H,2,4-6H2,1,3H3,(H2,11,12,13).
What are the key properties of 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate?
1-phosphonooxypentan-2-yl 2-methylprop-2-enoate has a molecular weight of 252.20 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonooxypentan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 141037886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).