2-(3-methylbuta-1,3-dien-2-yloxy)ethanol

C7H12O2 — CID 58862969

IUPAC2-(3-methylbuta-1,3-dien-2-yloxy)ethanol
SMILESC=C(C)C(=C)OCCO
InChIInChI=1S/C7H12O2/c1-6(2)7(3)9-5-4-8/h8H,1,3-5H2,2H3
InChIKeyBQYZDCUKEALQKG-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.09
Rot. Bonds4

About 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol

2-(3-methylbuta-1,3-dien-2-yloxy)ethanol (PubChem CID 58862969) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxy)ethanol
PubChem CID58862969
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxy)ethanol
SMILESC=C(C)C(=C)OCCO
InChIInChI=1S/C7H12O2/c1-6(2)7(3)9-5-4-8/h8H,1,3-5H2,2H3
InChIKeyBQYZDCUKEALQKG-UHFFFAOYSA-N
XLogP1.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.09
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 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol (CID 58862969) is 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol is C=C(C)C(=C)OCCO.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol?
The InChIKey is BQYZDCUKEALQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(2)7(3)9-5-4-8/h8H,1,3-5H2,2H3.
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol?
2-(3-methylbuta-1,3-dien-2-yloxy)ethanol has a molecular weight of 128.17 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dien-2-yloxy)ethanol is sourced from PubChem (CID 58862969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).