propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate

C14H22O3 — CID 91333488

IUPACpropyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate
SMILESCCCOC(=O)CCC1=CC(C)C(O)C(C)=C1
InChIInChI=1S/C14H22O3/c1-4-7-17-13(15)6-5-12-8-10(2)14(16)11(3)9-12/h8-10,14,16H,4-7H2,1-3H3
InChIKeyNOBUGUFDVVXLNB-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds5

About propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate

propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate (PubChem CID 91333488) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate.

Molecular Properties

Compound Namepropyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate
PubChem CID91333488
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namepropyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate
SMILESCCCOC(=O)CCC1=CC(C)C(O)C(C)=C1
InChIInChI=1S/C14H22O3/c1-4-7-17-13(15)6-5-12-8-10(2)14(16)11(3)9-12/h8-10,14,16H,4-7H2,1-3H3
InChIKeyNOBUGUFDVVXLNB-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate?
The IUPAC name of propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate (CID 91333488) is propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate.
What is the SMILES notation for propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate?
The canonical SMILES for propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate is CCCOC(=O)CCC1=CC(C)C(O)C(C)=C1.
What is the InChIKey of propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate?
The InChIKey is NOBUGUFDVVXLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-7-17-13(15)6-5-12-8-10(2)14(16)11(3)9-12/h8-10,14,16H,4-7H2,1-3H3.
What are the key properties of propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate?
propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-hydroxy-3,5-dimethylcyclohexa-1,5-dien-1-yl)propanoate is sourced from PubChem (CID 91333488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).