1-buta-1,3-dien-2-yloxy-1-phenylethanol

C12H14O2 — CID 91057041

IUPAC1-buta-1,3-dien-2-yloxy-1-phenylethanol
SMILESC=CC(=C)OC(C)(O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-4-10(2)14-12(3,13)11-8-6-5-7-9-11/h4-9,13H,1-2H2,3H3
InChIKeyDLNZVGWBSLTTQM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.57
Rot. Bonds4

About 1-buta-1,3-dien-2-yloxy-1-phenylethanol

1-buta-1,3-dien-2-yloxy-1-phenylethanol (PubChem CID 91057041) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxy-1-phenylethanol.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxy-1-phenylethanol
PubChem CID91057041
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-buta-1,3-dien-2-yloxy-1-phenylethanol
SMILESC=CC(=C)OC(C)(O)c1ccccc1
InChIInChI=1S/C12H14O2/c1-4-10(2)14-12(3,13)11-8-6-5-7-9-11/h4-9,13H,1-2H2,3H3
InChIKeyDLNZVGWBSLTTQM-UHFFFAOYSA-N
XLogP2.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-methoxy-1-phenylethanol
CID 141414609
(3,5-dimethylidene-4-phenylhepta-1,6-dien-4-yl)benzene
CID 155685834
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
(3,4-dimethyl-4-phenylhexa-1,5-dien-3-yl)benzene
CID 166095951
1,1-diphenylethylbenzene;prop-2-enamide
CID 174910563
dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium
CID 158895838
5-methylidene-3-phenylhept-6-en-3-ol
CID 90476881
1-(2,2,2-triphenylethoxy)ethane-1,1-diol
CID 54503444
1,4-bis(1-ethenoxy-1-phenylethyl)benzene
CID 22935837
3,3,4-trimethyl-2-phenylpent-4-en-2-ol
CID 101413424
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yloxy-1-phenylethanol?
The IUPAC name of 1-buta-1,3-dien-2-yloxy-1-phenylethanol (CID 91057041) is 1-buta-1,3-dien-2-yloxy-1-phenylethanol.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxy-1-phenylethanol?
The canonical SMILES for 1-buta-1,3-dien-2-yloxy-1-phenylethanol is C=CC(=C)OC(C)(O)c1ccccc1.
What is the InChIKey of 1-buta-1,3-dien-2-yloxy-1-phenylethanol?
The InChIKey is DLNZVGWBSLTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-4-10(2)14-12(3,13)11-8-6-5-7-9-11/h4-9,13H,1-2H2,3H3.
What are the key properties of 1-buta-1,3-dien-2-yloxy-1-phenylethanol?
1-buta-1,3-dien-2-yloxy-1-phenylethanol has a molecular weight of 190.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxy-1-phenylethanol is sourced from PubChem (CID 91057041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).