2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C18H31BO2 — CID 59320033

IUPAC2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CCCCCCCB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C18H31BO2/c1-5-6-7-8-9-10-11-19-20-16-13-14-12-15(17(14,2)3)18(16,4)21-19/h5,14-16H,1,6-13H2,2-4H3
InChIKeyJAVAMTGLAFJWQK-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.85
Rot. Bonds7

About 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 59320033) has the molecular formula C18H31BO2 and a molecular weight of 290.26 g/mol. Its IUPAC name is 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID59320033
Molecular FormulaC18H31BO2
Molecular Weight290.26 g/mol
Exact Mass290.24
IUPAC Name2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=CCCCCCCB1OC2CC3CC(C3(C)C)C2(C)O1
InChIInChI=1S/C18H31BO2/c1-5-6-7-8-9-10-11-19-20-16-13-14-12-15(17(14,2)3)18(16,4)21-19/h5,14-16H,1,6-13H2,2-4H3
InChIKeyJAVAMTGLAFJWQK-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 59320033) is 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=CCCCCCCB1OC2CC3CC(C3(C)C)C2(C)O1.
What is the InChIKey of 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is JAVAMTGLAFJWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BO2/c1-5-6-7-8-9-10-11-19-20-16-13-14-12-15(17(14,2)3)18(16,4)21-19/h5,14-16H,1,6-13H2,2-4H3.
What are the key properties of 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 290.26 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,9-trimethyl-4-oct-7-enyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 59320033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).