2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol

C13H24O3 — CID 54340437

IUPAC2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol
SMILESC=CCC(C=CC)OCC(CC)(CO)CO
InChIInChI=1S/C13H24O3/c1-4-7-12(8-5-2)16-11-13(6-3,9-14)10-15/h4-5,8,12,14-15H,1,6-7,9-11H2,2-3H3
InChIKeyTYOCVCLSSPCVPH-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.90
Rot. Bonds9

About 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol

2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol (PubChem CID 54340437) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol
PubChem CID54340437
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol
SMILESC=CCC(C=CC)OCC(CC)(CO)CO
InChIInChI=1S/C13H24O3/c1-4-7-12(8-5-2)16-11-13(6-3,9-14)10-15/h4-5,8,12,14-15H,1,6-7,9-11H2,2-3H3
InChIKeyTYOCVCLSSPCVPH-UHFFFAOYSA-N
XLogP1.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 73814176
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(3-ethyl-6,6-dimethyl-2H-pyran-3-yl)methanol
CID 11401018

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol?
The IUPAC name of 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol (CID 54340437) is 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol is C=CCC(C=CC)OCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol?
The InChIKey is TYOCVCLSSPCVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-7-12(8-5-2)16-11-13(6-3,9-14)10-15/h4-5,8,12,14-15H,1,6-7,9-11H2,2-3H3.
What are the key properties of 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol?
2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol has a molecular weight of 228.33 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hepta-1,5-dien-4-yloxymethyl)propane-1,3-diol is sourced from PubChem (CID 54340437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).