6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid

C13H18O4 — CID 126736205

IUPAC6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC1(OC(C)=O)C=CC=CC1C(=O)O
InChIInChI=1S/C13H18O4/c1-3-4-8-13(17-10(2)14)9-6-5-7-11(13)12(15)16/h5-7,9,11H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyRNSHOUJTMBSLLB-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds5

About 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid

6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 126736205) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID126736205
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC1(OC(C)=O)C=CC=CC1C(=O)O
InChIInChI=1S/C13H18O4/c1-3-4-8-13(17-10(2)14)9-6-5-7-11(13)12(15)16/h5-7,9,11H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyRNSHOUJTMBSLLB-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid (CID 126736205) is 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid is CCCCC1(OC(C)=O)C=CC=CC1C(=O)O.
What is the InChIKey of 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RNSHOUJTMBSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-8-13(17-10(2)14)9-6-5-7-11(13)12(15)16/h5-7,9,11H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid?
6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-6-butylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 126736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).