2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid

C19H28O4 — CID 159282006

IUPAC2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1=CCC(OC)C(C(=O)O)=C1.CCC1=CCC(OC)C=C1
InChIInChI=1S/C10H14O3.C9H14O/c1-3-7-4-5-9(13-2)8(6-7)10(11)12;1-3-8-4-6-9(10-2)7-5-8/h4,6,9H,3,5H2,1-2H3,(H,11,12);4-6,9H,3,7H2,1-2H3
InChIKeyKZANTAVUQJLSJG-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.05
Rot. Bonds5

About 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid

2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 159282006) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID159282006
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1=CCC(OC)C(C(=O)O)=C1.CCC1=CCC(OC)C=C1
InChIInChI=1S/C10H14O3.C9H14O/c1-3-7-4-5-9(13-2)8(6-7)10(11)12;1-3-8-4-6-9(10-2)7-5-8/h4,6,9H,3,5H2,1-2H3,(H,11,12);4-6,9H,3,7H2,1-2H3
InChIKeyKZANTAVUQJLSJG-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid (CID 159282006) is 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid is CCC1=CCC(OC)C(C(=O)O)=C1.CCC1=CCC(OC)C=C1.
What is the InChIKey of 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is KZANTAVUQJLSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C9H14O/c1-3-7-4-5-9(13-2)8(6-7)10(11)12;1-3-8-4-6-9(10-2)7-5-8/h4,6,9H,3,5H2,1-2H3,(H,11,12);4-6,9H,3,7H2,1-2H3.
What are the key properties of 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid?
2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 159282006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).