[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate

C16H26O8 — CID 57061220

IUPAC[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OC(O)CCOCCOCCC(O)OC(=O)C=CC
InChIInChI=1S/C16H26O8/c1-3-5-13(17)23-15(19)7-9-21-11-12-22-10-8-16(20)24-14(18)6-4-2/h3-6,15-16,19-20H,7-12H2,1-2H3
InChIKeyHDYRBNLMHOVNOM-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.68
Rot. Bonds13

About [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate

[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate (PubChem CID 57061220) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
PubChem CID57061220
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
SMILESCC=CC(=O)OC(O)CCOCCOCCC(O)OC(=O)C=CC
InChIInChI=1S/C16H26O8/c1-3-5-13(17)23-15(19)7-9-21-11-12-22-10-8-16(20)24-14(18)6-4-2/h3-6,15-16,19-20H,7-12H2,1-2H3
InChIKeyHDYRBNLMHOVNOM-UHFFFAOYSA-N
XLogP0.68
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
CID 174051460
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
3-methylbutyl (Z)-but-2-enoate
CID 93481892
(E)-4-[2-[2-[2-[2-[(E)-but-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-eneperoxoic acid
CID 146427567
1-sulfanylethyl but-2-enoate
CID 173263515
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
3-methylpentan-2-yl but-2-enoate
CID 86762558
[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
CID 152734803

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate?
The IUPAC name of [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate (CID 57061220) is [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate.
What is the SMILES notation for [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate?
The canonical SMILES for [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate is CC=CC(=O)OC(O)CCOCCOCCC(O)OC(=O)C=CC.
What is the InChIKey of [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate?
The InChIKey is HDYRBNLMHOVNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-3-5-13(17)23-15(19)7-9-21-11-12-22-10-8-16(20)24-14(18)6-4-2/h3-6,15-16,19-20H,7-12H2,1-2H3.
What are the key properties of [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate?
[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 0.68, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate is sourced from PubChem (CID 57061220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).