(1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane

C10H14O2 — CID 101416736

IUPAC(1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane
SMILESC/C=C(C)/C=C1\[C@@H]2CC[C@H]1OO2
InChIInChI=1S/C10H14O2/c1-3-7(2)6-8-9-4-5-10(8)12-11-9/h3,6,9-10H,4-5H2,1-2H3/b7-3+,8-6-/t9-,10+/m1/s1
InChIKeyQXPHJTQDVSAFCO-WUWPNDIGSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds1

About (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane

(1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane (PubChem CID 101416736) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane
PubChem CID101416736
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane
SMILESC/C=C(C)/C=C1\[C@@H]2CC[C@H]1OO2
InChIInChI=1S/C10H14O2/c1-3-7(2)6-8-9-4-5-10(8)12-11-9/h3,6,9-10H,4-5H2,1-2H3/b7-3+,8-6-/t9-,10+/m1/s1
InChIKeyQXPHJTQDVSAFCO-WUWPNDIGSA-N
XLogP2.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-7-propan-2-ylidene-2,3-dioxabicyclo[2.2.1]heptane
CID 102481953
4-[(Z)-2-methylbut-2-enylidene]cyclopentene
CID 143194573
5,6-dimethylidene-2,3-dioxabicyclo[2.2.2]octane
CID 131858390
(2Z)-3-tert-butyl-4-methyl-2-[(E)-2-methylbut-2-enylidene]pyran
CID 102331246
ethane;(5E)-5-[(Z)-2-methylbut-2-enylidene]cyclohexa-1,3-diene
CID 143292269
6-(2-methylprop-2-enylidene)bicyclo[3.1.0]hexane
CID 13280446
(6E)-2,2-dimethyl-6-[(Z)-2-methylbut-2-enylidene]-5-methylidenemorpholin-3-one;ethane
CID 143845367
7-propan-2-ylidenebicyclo[2.2.1]heptane
CID 11073488
3-[(E)-but-2-en-2-yl]cyclopentan-1-one
CID 15881779
(Z)-N-(1-cyclopropylethyl)-2-methylbut-2-en-1-imine
CID 90169121
(4E)-2,5-dimethyl-4-[(Z)-2-methylbut-2-enylidene]-5H-pyrimidine
CID 143569867
4-[(E)-but-2-en-2-yl]piperidine
CID 134286079

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane (CID 101416736) is (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane is C/C=C(C)/C=C1\[C@@H]2CC[C@H]1OO2.
What is the InChIKey of (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane?
The InChIKey is QXPHJTQDVSAFCO-WUWPNDIGSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-7(2)6-8-9-4-5-10(8)12-11-9/h3,6,9-10H,4-5H2,1-2H3/b7-3+,8-6-/t9-,10+/m1/s1.
What are the key properties of (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane?
(1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane has a molecular weight of 166.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-[(E)-2-methylbut-2-enylidene]-2,3-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 101416736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).