4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C8H12O3 — CID 18188382

IUPAC4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1CC2OC2CC1C(=O)O
InChIInChI=1S/C8H12O3/c1-4-2-6-7(11-6)3-5(4)8(9)10/h4-7H,2-3H2,1H3,(H,9,10)
InChIKeyKPOXQAKDFUYNFA-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.88
Rot. Bonds1

About 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 18188382) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID18188382
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1CC2OC2CC1C(=O)O
InChIInChI=1S/C8H12O3/c1-4-2-6-7(11-6)3-5(4)8(9)10/h4-7H,2-3H2,1H3,(H,9,10)
InChIKeyKPOXQAKDFUYNFA-UHFFFAOYSA-N
XLogP0.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
Bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
CID 202332
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CID 12770164
Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Didecyl 4,5-epoxycyclohexane-1,2-dicarboxylate
CID 121494068
Didecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 107173
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one
CID 53342411
(1aS,2aR,5aS,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
CID 76315040
(1aR,2aS,5aR,6aS)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
CID 76318694
7-Oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 12625626
Methyl 3,4-epoxy-4-methylcyclohexanecarboxylate
CID 21251770

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 18188382) is 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1CC2OC2CC1C(=O)O.
What is the InChIKey of 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is KPOXQAKDFUYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-2-6-7(11-6)3-5(4)8(9)10/h4-7H,2-3H2,1H3,(H,9,10).
What are the key properties of 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 18188382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).