2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol

C22H44O4 — CID 75995745

IUPAC2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
SMILESCC(=CCCCOCC(CO)(CO)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44O4/c1-19(2)9-7-11-21(4)13-8-12-20(3)10-5-6-14-26-18-22(15-23,16-24)17-25/h10,19,21,23-25H,5-9,11-18H2,1-4H3
InChIKeyFIJSTHPQPCHJTN-UHFFFAOYSA-N
MW372.59 g/mol
LogP4.33
Rot. Bonds17

About 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol (PubChem CID 75995745) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
PubChem CID75995745
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
SMILESCC(=CCCCOCC(CO)(CO)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C22H44O4/c1-19(2)9-7-11-21(4)13-8-12-20(3)10-5-6-14-26-18-22(15-23,16-24)17-25/h10,19,21,23-25H,5-9,11-18H2,1-4H3
InChIKeyFIJSTHPQPCHJTN-UHFFFAOYSA-N
XLogP4.33
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol (CID 75995745) is 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol is CC(=CCCCOCC(CO)(CO)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol?
The InChIKey is FIJSTHPQPCHJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-19(2)9-7-11-21(4)13-8-12-20(3)10-5-6-14-26-18-22(15-23,16-24)17-25/h10,19,21,23-25H,5-9,11-18H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol has a molecular weight of 372.59 g/mol, XLogP of 4.33, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol is sourced from PubChem (CID 75995745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).