(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene

C15H24O2 — CID 71024240

IUPAC(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene
SMILESCCOCC1C(COCC)C2C3C=CC(C3)C12
InChIInChI=1S/C15H24O2/c1-3-16-8-12-13(9-17-4-2)15-11-6-5-10(7-11)14(12)15/h5-6,10-15H,3-4,7-9H2,1-2H3
InChIKeyBWQOVEUBANJFGV-UHFFFAOYSA-N
MW236.35 g/mol
LogP2.74
Rot. Bonds6

About (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene

(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene (PubChem CID 71024240) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene
PubChem CID71024240
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene
SMILESCCOCC1C(COCC)C2C3C=CC(C3)C12
InChIInChI=1S/C15H24O2/c1-3-16-8-12-13(9-17-4-2)15-11-6-5-10(7-11)14(12)15/h5-6,10-15H,3-4,7-9H2,1-2H3
InChIKeyBWQOVEUBANJFGV-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.74
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 (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene?
The IUPAC name of (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene (CID 71024240) is (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene.
What is the SMILES notation for (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene?
The canonical SMILES for (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene is CCOCC1C(COCC)C2C3C=CC(C3)C12.
What is the InChIKey of (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene?
The InChIKey is BWQOVEUBANJFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-16-8-12-13(9-17-4-2)15-11-6-5-10(7-11)14(12)15/h5-6,10-15H,3-4,7-9H2,1-2H3.
What are the key properties of (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene?
(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene has a molecular weight of 236.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene is sourced from PubChem (CID 71024240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).