1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid

C14H20O5 — CID 66693999

IUPAC1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESCCCCCCOC1(C(=O)O)CC=CC=C1C(=O)O
InChIInChI=1S/C14H20O5/c1-2-3-4-7-10-19-14(13(17)18)9-6-5-8-11(14)12(15)16/h5-6,8H,2-4,7,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyRGVXSZNAQPBRSK-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.38
Rot. Bonds8

About 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid

1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid (PubChem CID 66693999) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid
PubChem CID66693999
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESCCCCCCOC1(C(=O)O)CC=CC=C1C(=O)O
InChIInChI=1S/C14H20O5/c1-2-3-4-7-10-19-14(13(17)18)9-6-5-8-11(14)12(15)16/h5-6,8H,2-4,7,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyRGVXSZNAQPBRSK-UHFFFAOYSA-N
XLogP2.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid (CID 66693999) is 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid is CCCCCCOC1(C(=O)O)CC=CC=C1C(=O)O.
What is the InChIKey of 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid?
The InChIKey is RGVXSZNAQPBRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-3-4-7-10-19-14(13(17)18)9-6-5-8-11(14)12(15)16/h5-6,8H,2-4,7,9-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid?
1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 66693999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).