2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate

C13H26O6 — CID 160979540

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C8H14O2.C5H12O4/c1-3-5-6-7-10-8(9)4-2;6-1-5(2-7,3-8)4-9/h4H,2-3,5-7H2,1H3;6-9H,1-4H2
InChIKeySZIFLUZQBRQQPG-UHFFFAOYSA-N
MW278.34 g/mol
LogP-0.15
Rot. Bonds9

About 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate

2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate (PubChem CID 160979540) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
PubChem CID160979540
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C8H14O2.C5H12O4/c1-3-5-6-7-10-8(9)4-2;6-1-5(2-7,3-8)4-9/h4H,2-3,5-7H2,1H3;6-9H,1-4H2
InChIKeySZIFLUZQBRQQPG-UHFFFAOYSA-N
XLogP-0.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)
CID 175253886
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate (CID 160979540) is 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate is C=CC(=O)OCCCCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate?
The InChIKey is SZIFLUZQBRQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C5H12O4/c1-3-5-6-7-10-8(9)4-2;6-1-5(2-7,3-8)4-9/h4H,2-3,5-7H2,1H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate has a molecular weight of 278.34 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate is sourced from PubChem (CID 160979540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).