(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C13H20O — CID 163038221

IUPAC(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC/C=C/C=C1/C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7-/t11-,13+/m0/s1
InChIKeyRRUCICKXWFEVIP-XPGLLZGJSA-N
MW192.30 g/mol
LogP3.47
Rot. Bonds1

About (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 163038221) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID163038221
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC/C=C/C=C1/C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7-/t11-,13+/m0/s1
InChIKeyRRUCICKXWFEVIP-XPGLLZGJSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 163038221) is (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is C/C=C/C=C1/C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is RRUCICKXWFEVIP-XPGLLZGJSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7-/t11-,13+/m0/s1.
What are the key properties of (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 192.30 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z,4S)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 163038221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).