4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one

C10H14O3 — CID 45358465

IUPAC4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one
SMILESCCCC1=CC(=O)C=C(OC)C1O
InChIInChI=1S/C10H14O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6,10,12H,3-4H2,1-2H3
InChIKeyRKTXDABHORVYSJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.19
Rot. Bonds3

About 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one

4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one (PubChem CID 45358465) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one
PubChem CID45358465
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one
SMILESCCCC1=CC(=O)C=C(OC)C1O
InChIInChI=1S/C10H14O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6,10,12H,3-4H2,1-2H3
InChIKeyRKTXDABHORVYSJ-UHFFFAOYSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one (CID 45358465) is 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one is CCCC1=CC(=O)C=C(OC)C1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one?
The InChIKey is RKTXDABHORVYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6,10,12H,3-4H2,1-2H3.
What are the key properties of 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one?
4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-propylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 45358465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).