cyclohexa-1,3-dien-1-yloxymethanediol

C7H10O3 — CID 161343232

IUPACcyclohexa-1,3-dien-1-yloxymethanediol
SMILESOC(O)OC1=CC=CCC1
InChIInChI=1S/C7H10O3/c8-7(9)10-6-4-2-1-3-5-6/h1-2,4,7-9H,3,5H2
InChIKeyVMYJZTHNYDYXQO-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.51
Rot. Bonds2

About cyclohexa-1,3-dien-1-yloxymethanediol

cyclohexa-1,3-dien-1-yloxymethanediol (PubChem CID 161343232) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yloxymethanediol.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yloxymethanediol
PubChem CID161343232
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namecyclohexa-1,3-dien-1-yloxymethanediol
SMILESOC(O)OC1=CC=CCC1
InChIInChI=1S/C7H10O3/c8-7(9)10-6-4-2-1-3-5-6/h1-2,4,7-9H,3,5H2
InChIKeyVMYJZTHNYDYXQO-UHFFFAOYSA-N
XLogP0.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Methoxymethoxy)cyclohexa-1,3-diene
CID 12777330
Cyclohexa-1,3-dien-1-yl hydrogen carbonate
CID 69722942
1-Cyclohexa-1,3-dien-1-yloxyethenol
CID 89307417
Cyclohexa-1,5-dien-1-yloxymethanol
CID 89483942
[(3E,5E)-hepta-3,5-dien-3-yl]oxymethanol
CID 118328316
4-(Hydroxymethoxy)cyclohexa-1,3-dien-1-ol
CID 134240809
Methanol;1-methoxycyclohexa-1,3-diene
CID 144365656
Chloro(cyclohexa-1,3-dien-1-yloxy)methanol
CID 153108261
(4-Bromocyclohexa-1,3-dien-1-yl)oxymethanol
CID 156452242
Cyclohexa-1,3-dien-1-yloxymethanetriol
CID 163632637
(4-Methoxycyclohexa-1,3-dien-1-yl)oxymethanol
CID 163877980

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yloxymethanediol?
The IUPAC name of cyclohexa-1,3-dien-1-yloxymethanediol (CID 161343232) is cyclohexa-1,3-dien-1-yloxymethanediol.
What is the SMILES notation for cyclohexa-1,3-dien-1-yloxymethanediol?
The canonical SMILES for cyclohexa-1,3-dien-1-yloxymethanediol is OC(O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yloxymethanediol?
The InChIKey is VMYJZTHNYDYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-7(9)10-6-4-2-1-3-5-6/h1-2,4,7-9H,3,5H2.
What are the key properties of cyclohexa-1,3-dien-1-yloxymethanediol?
cyclohexa-1,3-dien-1-yloxymethanediol has a molecular weight of 142.15 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yloxymethanediol is sourced from PubChem (CID 161343232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).