1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol

C12H18O3 — CID 90278749

IUPAC1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol
SMILESC=CC(=C)OCC(O)COC(=C)C(=C)C
InChIInChI=1S/C12H18O3/c1-6-10(4)14-7-12(13)8-15-11(5)9(2)3/h6,12-13H,1-2,4-5,7-8H2,3H3
InChIKeyQVONPGQDSYZRBO-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.17
Rot. Bonds8

About 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol

1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol (PubChem CID 90278749) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol
PubChem CID90278749
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol
SMILESC=CC(=C)OCC(O)COC(=C)C(=C)C
InChIInChI=1S/C12H18O3/c1-6-10(4)14-7-12(13)8-15-11(5)9(2)3/h6,12-13H,1-2,4-5,7-8H2,3H3
InChIKeyQVONPGQDSYZRBO-UHFFFAOYSA-N
XLogP2.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol?
The IUPAC name of 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol (CID 90278749) is 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol?
The canonical SMILES for 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol is C=CC(=C)OCC(O)COC(=C)C(=C)C.
What is the InChIKey of 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol?
The InChIKey is QVONPGQDSYZRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-10(4)14-7-12(13)8-15-11(5)9(2)3/h6,12-13H,1-2,4-5,7-8H2,3H3.
What are the key properties of 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol?
1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol has a molecular weight of 210.27 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxy-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-ol is sourced from PubChem (CID 90278749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).