1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid

C14H20O6 — CID 19363462

IUPAC1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCOC1=CC=CC(C(=O)O)C1(OC)C(=O)O
InChIInChI=1S/C14H20O6/c1-3-4-5-9-20-11-8-6-7-10(12(15)16)14(11,19-2)13(17)18/h6-8,10H,3-5,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVUYNQSQPKUHSNY-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.82
Rot. Bonds8

About 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid

1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 19363462) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID19363462
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCOC1=CC=CC(C(=O)O)C1(OC)C(=O)O
InChIInChI=1S/C14H20O6/c1-3-4-5-9-20-11-8-6-7-10(12(15)16)14(11,19-2)13(17)18/h6-8,10H,3-5,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVUYNQSQPKUHSNY-UHFFFAOYSA-N
XLogP1.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 19363462) is 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid is CCCCCOC1=CC=CC(C(=O)O)C1(OC)C(=O)O.
What is the InChIKey of 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is VUYNQSQPKUHSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-4-5-9-20-11-8-6-7-10(12(15)16)14(11,19-2)13(17)18/h6-8,10H,3-5,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-6-pentoxycyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 19363462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).