1,2,4-trimethoxycyclohexa-1,3-diene

C9H14O3 — CID 19069008

IUPAC1,2,4-trimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(OC)=C(OC)CC1
InChIInChI=1S/C9H14O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h6H,4-5H2,1-3H3
InChIKeyGIQIGUOMFJIFQF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.81
Rot. Bonds3

About 1,2,4-trimethoxycyclohexa-1,3-diene

1,2,4-trimethoxycyclohexa-1,3-diene (PubChem CID 19069008) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,2,4-trimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,4-trimethoxycyclohexa-1,3-diene
PubChem CID19069008
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,2,4-trimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(OC)=C(OC)CC1
InChIInChI=1S/C9H14O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h6H,4-5H2,1-3H3
InChIKeyGIQIGUOMFJIFQF-UHFFFAOYSA-N
XLogP1.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 141599
CID 141599
CID 12664100
CID 12664100
CID 12664072
CID 12664072
CID 14358150
CID 14358150
CID 145334
CID 145334
CID 90388477
CID 90388477
CID 123200906
CID 123200906
CID 123712115
CID 123712115
CID 123934654
CID 123934654
CID 150075433
CID 150075433
CID 173712571
CID 173712571
CID 12568775
CID 12568775

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethoxycyclohexa-1,3-diene?
The IUPAC name of 1,2,4-trimethoxycyclohexa-1,3-diene (CID 19069008) is 1,2,4-trimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 1,2,4-trimethoxycyclohexa-1,3-diene?
The canonical SMILES for 1,2,4-trimethoxycyclohexa-1,3-diene is COC1=CC(OC)=C(OC)CC1.
What is the InChIKey of 1,2,4-trimethoxycyclohexa-1,3-diene?
The InChIKey is GIQIGUOMFJIFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h6H,4-5H2,1-3H3.
What are the key properties of 1,2,4-trimethoxycyclohexa-1,3-diene?
1,2,4-trimethoxycyclohexa-1,3-diene has a molecular weight of 170.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 19069008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).