3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol

C25H46O5 — CID 70593383

IUPAC3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol
SMILESCC(C)=CCC(OC1CCCCO1)C(C)CCCC(C)(O)CCCC(=CCO)CO
InChIInChI=1S/C25H46O5/c1-20(2)12-13-23(30-24-11-5-6-18-29-24)21(3)9-7-15-25(4,28)16-8-10-22(19-27)14-17-26/h12,14,21,23-24,26-28H,5-11,13,15-19H2,1-4H3
InChIKeyCAMGBNLOGTUEEZ-UHFFFAOYSA-N
MW426.64 g/mol
LogP4.89
Rot. Bonds15

About 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol

3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol (PubChem CID 70593383) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol
PubChem CID70593383
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Name3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol
SMILESCC(C)=CCC(OC1CCCCO1)C(C)CCCC(C)(O)CCCC(=CCO)CO
InChIInChI=1S/C25H46O5/c1-20(2)12-13-23(30-24-11-5-6-18-29-24)21(3)9-7-15-25(4,28)16-8-10-22(19-27)14-17-26/h12,14,21,23-24,26-28H,5-11,13,15-19H2,1-4H3
InChIKeyCAMGBNLOGTUEEZ-UHFFFAOYSA-N
XLogP4.89
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol?
The IUPAC name of 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol (CID 70593383) is 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol.
What is the SMILES notation for 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol?
The canonical SMILES for 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol is CC(C)=CCC(OC1CCCCO1)C(C)CCCC(C)(O)CCCC(=CCO)CO.
What is the InChIKey of 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol?
The InChIKey is CAMGBNLOGTUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O5/c1-20(2)12-13-23(30-24-11-5-6-18-29-24)21(3)9-7-15-25(4,28)16-8-10-22(19-27)14-17-26/h12,14,21,23-24,26-28H,5-11,13,15-19H2,1-4H3.
What are the key properties of 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol?
3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol has a molecular weight of 426.64 g/mol, XLogP of 4.89, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol is sourced from PubChem (CID 70593383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).