4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid

C12H16O5 — CID 70202134

IUPAC4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid
SMILESCOC(=O)C1(O)C=CC(CCCC(=O)O)=CC1
InChIInChI=1S/C12H16O5/c1-17-11(15)12(16)7-5-9(6-8-12)3-2-4-10(13)14/h5-7,16H,2-4,8H2,1H3,(H,13,14)
InChIKeyLAIUWXCNJCQPSB-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.03
Rot. Bonds5

About 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid

4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid (PubChem CID 70202134) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid
PubChem CID70202134
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid
SMILESCOC(=O)C1(O)C=CC(CCCC(=O)O)=CC1
InChIInChI=1S/C12H16O5/c1-17-11(15)12(16)7-5-9(6-8-12)3-2-4-10(13)14/h5-7,16H,2-4,8H2,1H3,(H,13,14)
InChIKeyLAIUWXCNJCQPSB-UHFFFAOYSA-N
XLogP1.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid?
The IUPAC name of 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid (CID 70202134) is 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid?
The canonical SMILES for 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid is COC(=O)C1(O)C=CC(CCCC(=O)O)=CC1.
What is the InChIKey of 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid?
The InChIKey is LAIUWXCNJCQPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-17-11(15)12(16)7-5-9(6-8-12)3-2-4-10(13)14/h5-7,16H,2-4,8H2,1H3,(H,13,14).
What are the key properties of 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid?
4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid is sourced from PubChem (CID 70202134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).