3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane

C19H31BO2 — CID 141481578

IUPAC3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
SMILESCC12CCC3CC1(OB(/C1=C/CCCCCCC1)O2)C3(C)C
InChIInChI=1S/C19H31BO2/c1-17(2)15-12-13-18(3)19(17,14-15)22-20(21-18)16-10-8-6-4-5-7-9-11-16/h10,15H,4-9,11-14H2,1-3H3/b16-10+
InChIKeyQGRSHJZVLRUJQN-MHWRWJLKSA-N
MW302.27 g/mol
LogP5.07
Rot. Bonds1

About 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane

3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane (PubChem CID 141481578) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane.

Molecular Properties

Compound Name3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
PubChem CID141481578
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Name3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
SMILESCC12CCC3CC1(OB(/C1=C/CCCCCCC1)O2)C3(C)C
InChIInChI=1S/C19H31BO2/c1-17(2)15-12-13-18(3)19(17,14-15)22-20(21-18)16-10-8-6-4-5-7-9-11-16/h10,15H,4-9,11-14H2,1-3H3/b16-10+
InChIKeyQGRSHJZVLRUJQN-MHWRWJLKSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.27
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
The IUPAC name of 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane (CID 141481578) is 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane.
What is the SMILES notation for 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
The canonical SMILES for 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane is CC12CCC3CC1(OB(/C1=C/CCCCCCC1)O2)C3(C)C.
What is the InChIKey of 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
The InChIKey is QGRSHJZVLRUJQN-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H31BO2/c1-17(2)15-12-13-18(3)19(17,14-15)22-20(21-18)16-10-8-6-4-5-7-9-11-16/h10,15H,4-9,11-14H2,1-3H3/b16-10+.
What are the key properties of 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane has a molecular weight of 302.27 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-cyclononen-1-yl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane is sourced from PubChem (CID 141481578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).