(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate

C11H21O6P — CID 141128062

IUPAC(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
SMILESCC=CC(=O)OC(CC)(CC)CCOP(=O)(O)O
InChIInChI=1S/C11H21O6P/c1-4-7-10(12)17-11(5-2,6-3)8-9-16-18(13,14)15/h4,7H,5-6,8-9H2,1-3H3,(H2,13,14,15)
InChIKeyUVQVDHNSLIDURA-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.16
Rot. Bonds8

About (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate

(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate (PubChem CID 141128062) has the molecular formula C11H21O6P and a molecular weight of 280.26 g/mol. Its IUPAC name is (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate.

Molecular Properties

Compound Name(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
PubChem CID141128062
Molecular FormulaC11H21O6P
Molecular Weight280.26 g/mol
Exact Mass280.11
IUPAC Name(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
SMILESCC=CC(=O)OC(CC)(CC)CCOP(=O)(O)O
InChIInChI=1S/C11H21O6P/c1-4-7-10(12)17-11(5-2,6-3)8-9-16-18(13,14)15/h4,7H,5-6,8-9H2,1-3H3,(H2,13,14,15)
InChIKeyUVQVDHNSLIDURA-UHFFFAOYSA-N
XLogP2.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.16
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

10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
CID 174051460
1,1-dimethoxypropyl but-2-enoate
CID 173408111
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
1,1,2,2,2-pentachloroethyl (E)-but-2-enoate
CID 174296915
[ethoxy(hydroxy)phosphoryl] but-2-eneperoxoate
CID 154103960
2-but-2-enoyloxyethylphosphonic acid
CID 73432329
(4-chloro-3,3-dimethyl-4-oxobutyl) dihydrogen phosphate
CID 91207807
(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium
CID 175328580
6-(phosphonooxymethyl)undecan-6-yl prop-2-enoate
CID 151317239
propyl dihydrogen phosphate;urea
CID 88818408
9-[hydroxy(phosphonooxy)phosphoryl]oxynonyl but-2-enoate
CID 150866761

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate?
The IUPAC name of (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate (CID 141128062) is (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate.
What is the SMILES notation for (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate?
The canonical SMILES for (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate is CC=CC(=O)OC(CC)(CC)CCOP(=O)(O)O.
What is the InChIKey of (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate?
The InChIKey is UVQVDHNSLIDURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O6P/c1-4-7-10(12)17-11(5-2,6-3)8-9-16-18(13,14)15/h4,7H,5-6,8-9H2,1-3H3,(H2,13,14,15).
What are the key properties of (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate?
(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate has a molecular weight of 280.26 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate is sourced from PubChem (CID 141128062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).