1-phenylbut-3-ene-1,1-diol

C10H12O2 — CID 134892936

IUPAC1-phenylbut-3-ene-1,1-diol
SMILESC=CCC(O)(O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-2-8-10(11,12)9-6-4-3-5-7-9/h2-7,11-12H,1,8H2
InChIKeyUBAXRYSKHODKQW-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.40
Rot. Bonds3

About 1-phenylbut-3-ene-1,1-diol

1-phenylbut-3-ene-1,1-diol (PubChem CID 134892936) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-phenylbut-3-ene-1,1-diol.

Molecular Properties

Compound Name1-phenylbut-3-ene-1,1-diol
PubChem CID134892936
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-phenylbut-3-ene-1,1-diol
SMILESC=CCC(O)(O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-2-8-10(11,12)9-6-4-3-5-7-9/h2-7,11-12H,1,8H2
InChIKeyUBAXRYSKHODKQW-UHFFFAOYSA-N
XLogP1.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-phenylpent-4-en-2-ol
CID 72801000
1-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 15527575
dilithium;1-phenylbut-3-ene-1,1-diolate
CID 134892935
3-phenyl-3-prop-2-enylpentane-1,5-diol
CID 173032148
2-amino-2-phenylpent-4-en-1-ol
CID 10464867
3-phenylhex-5-ene-2,3-diol;phosphorous acid
CID 67770210
1-phenyl-1-pyridin-3-ylbut-3-en-1-ol
CID 13193271
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
2,2-diphenylpent-4-enenitrile
CID 10681154
(5Z)-4,6-diphenylhepta-1,5-dien-4-ol
CID 101172354
(2R)-2-phenyl-2-prop-2-enoxypent-4-enal
CID 101079976
(2R)-2-phenyl-2-prop-2-enoxypent-4-en-1-ol
CID 101079972

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-ene-1,1-diol?
The IUPAC name of 1-phenylbut-3-ene-1,1-diol (CID 134892936) is 1-phenylbut-3-ene-1,1-diol.
What is the SMILES notation for 1-phenylbut-3-ene-1,1-diol?
The canonical SMILES for 1-phenylbut-3-ene-1,1-diol is C=CCC(O)(O)c1ccccc1.
What is the InChIKey of 1-phenylbut-3-ene-1,1-diol?
The InChIKey is UBAXRYSKHODKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-8-10(11,12)9-6-4-3-5-7-9/h2-7,11-12H,1,8H2.
What are the key properties of 1-phenylbut-3-ene-1,1-diol?
1-phenylbut-3-ene-1,1-diol has a molecular weight of 164.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-ene-1,1-diol is sourced from PubChem (CID 134892936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).