hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene

C15H28O8 — CID 87114607

IUPAChexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.O=C(O)CCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C6H10O4.C6H10O.C3H8O3/c7-5(8)3-1-2-4-6(9)10;1-3-5-7-6-4-2;4-1-3(6)2-5/h1-4H2,(H,7,8)(H,9,10);3-4H,1-2,5-6H2;3-6H,1-2H2
InChIKeyZZJOJRZQLMYLGB-UHFFFAOYSA-N
MW336.38 g/mol
LogP0.42
Rot. Bonds11

About hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene

hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene (PubChem CID 87114607) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Namehexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
PubChem CID87114607
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Namehexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.O=C(O)CCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C6H10O4.C6H10O.C3H8O3/c7-5(8)3-1-2-4-6(9)10;1-3-5-7-6-4-2;4-1-3(6)2-5/h1-4H2,(H,7,8)(H,9,10);3-4H,1-2,5-6H2;3-6H,1-2H2
InChIKeyZZJOJRZQLMYLGB-UHFFFAOYSA-N
XLogP0.42
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene with MolForge

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Related Compounds

bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752
sodium;hydride;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 173191525
ethenol;octadecanoic acid;propane-1,2,3-triol
CID 174925755
tris(decanoic acid);propane-1,2,3-triol;prop-2-enoic acid
CID 175843516
tetrakis(hexanoic acid);bis(propane-1,2,3-triol)
CID 173047943
ethene;hexadecanoic acid;propane-1,2,3-triol
CID 159875285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
5-hydroxyoct-7-enoic acid
CID 10953792
decanedioic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 160502483
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene?
The IUPAC name of hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene (CID 87114607) is hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.O=C(O)CCCCC(=O)O.OCC(O)CO.
What is the InChIKey of hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene?
The InChIKey is ZZJOJRZQLMYLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H10O.C3H8O3/c7-5(8)3-1-2-4-6(9)10;1-3-5-7-6-4-2;4-1-3(6)2-5/h1-4H2,(H,7,8)(H,9,10);3-4H,1-2,5-6H2;3-6H,1-2H2.
What are the key properties of hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene?
hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene has a molecular weight of 336.38 g/mol, XLogP of 0.42, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 87114607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).