6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C14H18O5 — CID 141264294

IUPAC6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCCCCCOC(=O)C12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C14H18O5/c1-2-3-4-7-10-18-12(17)14-9-6-5-8-13(14,19-14)11(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
InChIKeyUBMNCNJYVGMQQP-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.83
Rot. Bonds7

About 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 141264294) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID141264294
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESCCCCCCOC(=O)C12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C14H18O5/c1-2-3-4-7-10-18-12(17)14-9-6-5-8-13(14,19-14)11(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)
InChIKeyUBMNCNJYVGMQQP-UHFFFAOYSA-N
XLogP1.83
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

o-Methoxyphthalsaure
CID 19598034
Epoxycyclohexenedi-carboxylic
CID 88505804
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
Dimethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
CID 12488880
2-Methoxy-3-pentyloxyphthalic acid
CID 19363462
1-Hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid
CID 66693999
6-Prop-2-enoxycarbonyl-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid
CID 88086397
6-(8-Methylnonoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid
CID 88776828
6-(2-Ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylic acid
CID 88778220
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylic acid
CID 140970542
6-Octoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 140971773
6-Formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 140997077

Frequently Asked Questions

What is the IUPAC name of 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 141264294) is 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is CCCCCCOC(=O)C12C=CC=CC1(C(=O)O)O2.
What is the InChIKey of 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is UBMNCNJYVGMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-3-4-7-10-18-12(17)14-9-6-5-8-13(14,19-14)11(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16).
What are the key properties of 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141264294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).