4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol

C8H12O3 — CID 139935689

IUPAC4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol
SMILESCOC1(CO)C=CC(O)=CC1
InChIInChI=1S/C8H12O3/c1-11-8(6-9)4-2-7(10)3-5-8/h2-4,9-10H,5-6H2,1H3
InChIKeyPZWQIKFQADJKPI-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.77
Rot. Bonds2

About 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol

4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol (PubChem CID 139935689) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol
PubChem CID139935689
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol
SMILESCOC1(CO)C=CC(O)=CC1
InChIInChI=1S/C8H12O3/c1-11-8(6-9)4-2-7(10)3-5-8/h2-4,9-10H,5-6H2,1H3
InChIKeyPZWQIKFQADJKPI-UHFFFAOYSA-N
XLogP0.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol (CID 139935689) is 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol is COC1(CO)C=CC(O)=CC1.
What is the InChIKey of 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol?
The InChIKey is PZWQIKFQADJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8(6-9)4-2-7(10)3-5-8/h2-4,9-10H,5-6H2,1H3.
What are the key properties of 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol?
4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol has a molecular weight of 156.18 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-4-methoxycyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 139935689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).