1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol

C11H18O3 — CID 177256531

IUPAC1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol
SMILESCCCC1=CCC(O)(OC)C=C1OC
InChIInChI=1S/C11H18O3/c1-4-5-9-6-7-11(12,14-3)8-10(9)13-2/h6,8,12H,4-5,7H2,1-3H3
InChIKeyBOZJYGHMWBGKCZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.98
Rot. Bonds4

About 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol

1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol (PubChem CID 177256531) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol
PubChem CID177256531
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol
SMILESCCCC1=CCC(O)(OC)C=C1OC
InChIInChI=1S/C11H18O3/c1-4-5-9-6-7-11(12,14-3)8-10(9)13-2/h6,8,12H,4-5,7H2,1-3H3
InChIKeyBOZJYGHMWBGKCZ-UHFFFAOYSA-N
XLogP1.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol (CID 177256531) is 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol is CCCC1=CCC(O)(OC)C=C1OC.
What is the InChIKey of 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol?
The InChIKey is BOZJYGHMWBGKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-9-6-7-11(12,14-3)8-10(9)13-2/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol?
1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol has a molecular weight of 198.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-4-propylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 177256531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).