3-(butoxymethyl)penta-1,4-dien-3-ol

C10H18O2 — CID 121454108

IUPAC3-(butoxymethyl)penta-1,4-dien-3-ol
SMILESC=CC(O)(C=C)COCCCC
InChIInChI=1S/C10H18O2/c1-4-7-8-12-9-10(11,5-2)6-3/h5-6,11H,2-4,7-9H2,1H3
InChIKeyKSOAAGGCEWOFLF-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.91
Rot. Bonds7

About 3-(butoxymethyl)penta-1,4-dien-3-ol

3-(butoxymethyl)penta-1,4-dien-3-ol (PubChem CID 121454108) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-(butoxymethyl)penta-1,4-dien-3-ol.

Molecular Properties

Compound Name3-(butoxymethyl)penta-1,4-dien-3-ol
PubChem CID121454108
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-(butoxymethyl)penta-1,4-dien-3-ol
SMILESC=CC(O)(C=C)COCCCC
InChIInChI=1S/C10H18O2/c1-4-7-8-12-9-10(11,5-2)6-3/h5-6,11H,2-4,7-9H2,1H3
InChIKeyKSOAAGGCEWOFLF-UHFFFAOYSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(butoxymethyl)penta-1,4-dien-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)penta-1,4-dien-3-ol?
The IUPAC name of 3-(butoxymethyl)penta-1,4-dien-3-ol (CID 121454108) is 3-(butoxymethyl)penta-1,4-dien-3-ol.
What is the SMILES notation for 3-(butoxymethyl)penta-1,4-dien-3-ol?
The canonical SMILES for 3-(butoxymethyl)penta-1,4-dien-3-ol is C=CC(O)(C=C)COCCCC.
What is the InChIKey of 3-(butoxymethyl)penta-1,4-dien-3-ol?
The InChIKey is KSOAAGGCEWOFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-7-8-12-9-10(11,5-2)6-3/h5-6,11H,2-4,7-9H2,1H3.
What are the key properties of 3-(butoxymethyl)penta-1,4-dien-3-ol?
3-(butoxymethyl)penta-1,4-dien-3-ol has a molecular weight of 170.25 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)penta-1,4-dien-3-ol is sourced from PubChem (CID 121454108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).