(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol

C14H24O2 — CID 5363622

IUPAC(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol
SMILESCC(C)(O)/C=C/C1C(C)(C)CCC2OC21C
InChIInChI=1S/C14H24O2/c1-12(2)8-7-11-14(5,16-11)10(12)6-9-13(3,4)15/h6,9-11,15H,7-8H2,1-5H3/b9-6+
InChIKeyMBVVVNCORKRYEE-RMKNXTFCSA-N
MW224.34 g/mol
LogP2.91
Rot. Bonds2

About (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol

(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol (PubChem CID 5363622) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol
PubChem CID5363622
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol
SMILESCC(C)(O)/C=C/C1C(C)(C)CCC2OC21C
InChIInChI=1S/C14H24O2/c1-12(2)8-7-11-14(5,16-11)10(12)6-9-13(3,4)15/h6,9-11,15H,7-8H2,1-5H3/b9-6+
InChIKeyMBVVVNCORKRYEE-RMKNXTFCSA-N
XLogP2.91
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol (CID 5363622) is (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol is CC(C)(O)/C=C/C1C(C)(C)CCC2OC21C.
What is the InChIKey of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
The InChIKey is MBVVVNCORKRYEE-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)8-7-11-14(5,16-11)10(12)6-9-13(3,4)15/h6,9-11,15H,7-8H2,1-5H3/b9-6+.
What are the key properties of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol has a molecular weight of 224.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol is sourced from PubChem (CID 5363622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).