(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene

C11H18O2 — CID 10773783

IUPAC(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCOCC1(COC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H18O2/c1-12-7-11(8-13-2)6-9-3-4-10(11)5-9/h3-4,9-10H,5-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyWBGZDMPKFKDOGR-VHSXEESVSA-N
MW182.26 g/mol
LogP1.86
Rot. Bonds4

About (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene

(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 10773783) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID10773783
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCOCC1(COC)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H18O2/c1-12-7-11(8-13-2)6-9-3-4-10(11)5-9/h3-4,9-10H,5-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyWBGZDMPKFKDOGR-VHSXEESVSA-N
XLogP1.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 10773783) is (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene is COCC1(COC)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is WBGZDMPKFKDOGR-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18O2/c1-12-7-11(8-13-2)6-9-3-4-10(11)5-9/h3-4,9-10H,5-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
(1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 182.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5,5-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10773783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).