1-phenoxybut-2-ene-1,4-diol

C10H12O3 — CID 57216161

IUPAC1-phenoxybut-2-ene-1,4-diol
SMILESOCC=CC(O)Oc1ccccc1
InChIInChI=1S/C10H12O3/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-7,10-12H,8H2
InChIKeyFWBMTBAZNJETET-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.93
Rot. Bonds4

About 1-phenoxybut-2-ene-1,4-diol

1-phenoxybut-2-ene-1,4-diol (PubChem CID 57216161) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-phenoxybut-2-ene-1,4-diol.

Molecular Properties

Compound Name1-phenoxybut-2-ene-1,4-diol
PubChem CID57216161
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-phenoxybut-2-ene-1,4-diol
SMILESOCC=CC(O)Oc1ccccc1
InChIInChI=1S/C10H12O3/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-7,10-12H,8H2
InChIKeyFWBMTBAZNJETET-UHFFFAOYSA-N
XLogP0.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-4-phenylpent-2-en-1-ol
CID 10725679
5-phenylmethoxypent-2-ene-1,4-diol
CID 85308041
hydroxymethoxy(phenoxy)methanol
CID 143884409
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phenoxyethanol
CID 67882501
(2E,6E)-4,5-bis(phenylmethoxy)octa-2,6-diene-1,8-diol
CID 6393557
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
1-phenoxyethanol
CID 66611531
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
CID 11770840
CID 101008835
CID 101008835
trihydroxy(phenoxy)phosphanium
CID 11592959
(2E)-4-phenylhexa-2,5-dien-1-ol
CID 15767643

Frequently Asked Questions

What is the IUPAC name of 1-phenoxybut-2-ene-1,4-diol?
The IUPAC name of 1-phenoxybut-2-ene-1,4-diol (CID 57216161) is 1-phenoxybut-2-ene-1,4-diol.
What is the SMILES notation for 1-phenoxybut-2-ene-1,4-diol?
The canonical SMILES for 1-phenoxybut-2-ene-1,4-diol is OCC=CC(O)Oc1ccccc1.
What is the InChIKey of 1-phenoxybut-2-ene-1,4-diol?
The InChIKey is FWBMTBAZNJETET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-7,10-12H,8H2.
What are the key properties of 1-phenoxybut-2-ene-1,4-diol?
1-phenoxybut-2-ene-1,4-diol has a molecular weight of 180.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxybut-2-ene-1,4-diol is sourced from PubChem (CID 57216161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).