(1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene

C12H20O — CID 133053504

IUPAC(1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC[C@@]12C=C[C@@H](CC1)C2
InChIInChI=1S/C12H20O/c1-2-3-8-13-10-12-6-4-11(9-12)5-7-12/h4,6,11H,2-3,5,7-10H2,1H3/t11-,12-/m0/s1
InChIKeyUCSSMQUIJYEJMC-RYUDHWBXSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds5

About (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene

(1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 133053504) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID133053504
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC[C@@]12C=C[C@@H](CC1)C2
InChIInChI=1S/C12H20O/c1-2-3-8-13-10-12-6-4-11(9-12)5-7-12/h4,6,11H,2-3,5,7-10H2,1H3/t11-,12-/m0/s1
InChIKeyUCSSMQUIJYEJMC-RYUDHWBXSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 133053504) is (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene is CCCCOC[C@@]12C=C[C@@H](CC1)C2.
What is the InChIKey of (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is UCSSMQUIJYEJMC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-8-13-10-12-6-4-11(9-12)5-7-12/h4,6,11H,2-3,5,7-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
(1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 180.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-(butoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 133053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).