3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)

C27H44O15 — CID 159990550

IUPAC3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
SMILESC=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)O.OCCC(CO)CCO
InChIInChI=1S/3C7H10O4.C6H14O3/c3*1-4(2)7(10)11-5(3)6(8)9;7-3-1-6(5-9)2-4-8/h3*5H,1H2,2-3H3,(H,8,9);6-9H,1-5H2
InChIKeyOGWWRNRTLBVEES-UHFFFAOYSA-N
MW608.63 g/mol
LogP1.10
Rot. Bonds14

About 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)

3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid) (PubChem CID 159990550) has the molecular formula C27H44O15 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid).

Molecular Properties

Compound Name3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
PubChem CID159990550
Molecular FormulaC27H44O15
Molecular Weight608.63 g/mol
Exact Mass608.27
IUPAC Name3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
SMILESC=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)O.OCCC(CO)CCO
InChIInChI=1S/3C7H10O4.C6H14O3/c3*1-4(2)7(10)11-5(3)6(8)9;7-3-1-6(5-9)2-4-8/h3*5H,1H2,2-3H3,(H,8,9);6-9H,1-5H2
InChIKeyOGWWRNRTLBVEES-UHFFFAOYSA-N
XLogP1.10
TPSA251.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
2-fluoroethanol;[1-(2-fluoroethoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate;fluoromethane;2-(2-methylprop-2-enoyloxy)propanoic acid;tetrafluoromethane
CID 162099345
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
1,2,4-trihydroxybutyl 2-methylprop-2-enoate
CID 22605120
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
[3-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium
CID 23178940
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)?
The IUPAC name of 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid) (CID 159990550) is 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid).
What is the SMILES notation for 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)?
The canonical SMILES for 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid) is C=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)O.C=C(C)C(=O)OC(C)C(=O)O.OCCC(CO)CCO.
What is the InChIKey of 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)?
The InChIKey is OGWWRNRTLBVEES-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10O4.C6H14O3/c3*1-4(2)7(10)11-5(3)6(8)9;7-3-1-6(5-9)2-4-8/h3*5H,1H2,2-3H3,(H,8,9);6-9H,1-5H2.
What are the key properties of 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)?
3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid) has a molecular weight of 608.63 g/mol, XLogP of 1.10, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid) is sourced from PubChem (CID 159990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).