4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid

C16H18O6 — CID 71173493

IUPAC4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(OC)CCC(C(=O)OC2=CC=C(C(=O)O)CC2)=C1
InChIInChI=1S/C16H18O6/c1-20-13-8-5-11(9-14(13)21-2)16(19)22-12-6-3-10(4-7-12)15(17)18/h3,6,9H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyNMSWRMKWCRQYMD-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.44
Rot. Bonds5

About 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid

4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 71173493) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID71173493
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=C(OC)CCC(C(=O)OC2=CC=C(C(=O)O)CC2)=C1
InChIInChI=1S/C16H18O6/c1-20-13-8-5-11(9-14(13)21-2)16(19)22-12-6-3-10(4-7-12)15(17)18/h3,6,9H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyNMSWRMKWCRQYMD-UHFFFAOYSA-N
XLogP2.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid (CID 71173493) is 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid is COC1=C(OC)CCC(C(=O)OC2=CC=C(C(=O)O)CC2)=C1.
What is the InChIKey of 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NMSWRMKWCRQYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-20-13-8-5-11(9-14(13)21-2)16(19)22-12-6-3-10(4-7-12)15(17)18/h3,6,9H,4-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid?
4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 71173493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).