3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol

C10H16O2 — CID 173182536

IUPAC3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol
SMILESC=CC(C)=COC=C(C)CCO
InChIInChI=1S/C10H16O2/c1-4-9(2)7-12-8-10(3)5-6-11/h4,7-8,11H,1,5-6H2,2-3H3
InChIKeyGJARHDBLMVXLJO-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.38
Rot. Bonds5

About 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol

3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol (PubChem CID 173182536) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol.

Molecular Properties

Compound Name3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol
PubChem CID173182536
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol
SMILESC=CC(C)=COC=C(C)CCO
InChIInChI=1S/C10H16O2/c1-4-9(2)7-12-8-10(3)5-6-11/h4,7-8,11H,1,5-6H2,2-3H3
InChIKeyGJARHDBLMVXLJO-UHFFFAOYSA-N
XLogP2.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol?
The IUPAC name of 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol (CID 173182536) is 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol.
What is the SMILES notation for 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol?
The canonical SMILES for 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol is C=CC(C)=COC=C(C)CCO.
What is the InChIKey of 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol?
The InChIKey is GJARHDBLMVXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-9(2)7-12-8-10(3)5-6-11/h4,7-8,11H,1,5-6H2,2-3H3.
What are the key properties of 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol?
3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol has a molecular weight of 168.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylbuta-1,3-dienoxy)but-3-en-1-ol is sourced from PubChem (CID 173182536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).