(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol

C8H12O3 — CID 163877980

IUPAC(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol
SMILESCOC1=CC=C(OCO)CC1
InChIInChI=1S/C8H12O3/c1-10-7-2-4-8(5-3-7)11-6-9/h2,4,9H,3,5-6H2,1H3
InChIKeyPQPBZKUERMAOHO-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.16
Rot. Bonds3

About (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol

(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol (PubChem CID 163877980) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol.

Molecular Properties

Compound Name(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol
PubChem CID163877980
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol
SMILESCOC1=CC=C(OCO)CC1
InChIInChI=1S/C8H12O3/c1-10-7-2-4-8(5-3-7)11-6-9/h2,4,9H,3,5-6H2,1H3
InChIKeyPQPBZKUERMAOHO-UHFFFAOYSA-N
XLogP1.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
The IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol (CID 163877980) is (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol.
What is the SMILES notation for (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
The canonical SMILES for (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol is COC1=CC=C(OCO)CC1.
What is the InChIKey of (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
The InChIKey is PQPBZKUERMAOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-7-2-4-8(5-3-7)11-6-9/h2,4,9H,3,5-6H2,1H3.
What are the key properties of (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol?
(4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol has a molecular weight of 156.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-1,3-dien-1-yl)oxymethanol is sourced from PubChem (CID 163877980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).