2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene

C13H28O4 — CID 159541601

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene
SMILESCC(C)=C(C)C(C)C.OCC(CO)(CO)CO
InChIInChI=1S/C8H16.C5H12O4/c1-6(2)8(5)7(3)4;6-1-5(2-7,3-8)4-9/h6H,1-5H3;6-9H,1-4H2
InChIKeyMEGZAFDYDNSYIB-UHFFFAOYSA-N
MW248.36 g/mol
LogP0.94
Rot. Bonds5

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene

2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene (PubChem CID 159541601) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene
PubChem CID159541601
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene
SMILESCC(C)=C(C)C(C)C.OCC(CO)(CO)CO
InChIInChI=1S/C8H16.C5H12O4/c1-6(2)8(5)7(3)4;6-1-5(2-7,3-8)4-9/h6H,1-5H3;6-9H,1-4H2
InChIKeyMEGZAFDYDNSYIB-UHFFFAOYSA-N
XLogP0.94
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene (CID 159541601) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene is CC(C)=C(C)C(C)C.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene?
The InChIKey is MEGZAFDYDNSYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C5H12O4/c1-6(2)8(5)7(3)4;6-1-5(2-7,3-8)4-9/h6H,1-5H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene has a molecular weight of 248.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,3,4-trimethylpent-2-ene is sourced from PubChem (CID 159541601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).