(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H22O4 — CID 20506869

IUPAC(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(O)CC1)C1CCC2OC2C1
InChIInChI=1S/C14H22O4/c15-11-4-1-9(2-5-11)8-17-14(16)10-3-6-12-13(7-10)18-12/h9-13,15H,1-8H2
InChIKeyZJJPNBHPHPGNOY-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.65
Rot. Bonds3

About (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20506869) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20506869
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCC1CCC(O)CC1)C1CCC2OC2C1
InChIInChI=1S/C14H22O4/c15-11-4-1-9(2-5-11)8-17-14(16)10-3-6-12-13(7-10)18-12/h9-13,15H,1-8H2
InChIKeyZJJPNBHPHPGNOY-UHFFFAOYSA-N
XLogP1.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20506869) is (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1CCC(O)CC1)C1CCC2OC2C1.
What is the InChIKey of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZJJPNBHPHPGNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c15-11-4-1-9(2-5-11)8-17-14(16)10-3-6-12-13(7-10)18-12/h9-13,15H,1-8H2.
What are the key properties of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20506869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).