4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol

C12H22O4 — CID 87841834

IUPAC4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)COCCOCCO
InChIInChI=1S/C12H22O4/c1-3-5-12(14,6-4-2)11-16-10-9-15-8-7-13/h3-4,13-14H,1-2,5-11H2
InChIKeyVTGXKHYLLGMKSW-UHFFFAOYSA-N
MW230.30 g/mol
LogP0.90
Rot. Bonds11

About 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol

4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol (PubChem CID 87841834) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol
PubChem CID87841834
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)COCCOCCO
InChIInChI=1S/C12H22O4/c1-3-5-12(14,6-4-2)11-16-10-9-15-8-7-13/h3-4,13-14H,1-2,5-11H2
InChIKeyVTGXKHYLLGMKSW-UHFFFAOYSA-N
XLogP0.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
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 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol (CID 87841834) is 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)COCCOCCO.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol?
The InChIKey is VTGXKHYLLGMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-12(14,6-4-2)11-16-10-9-15-8-7-13/h3-4,13-14H,1-2,5-11H2.
What are the key properties of 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol?
4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol has a molecular weight of 230.30 g/mol, XLogP of 0.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethoxymethyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 87841834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).