tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate

C30H45BO3 — CID 139768639

IUPACtris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate
SMILESC=C(C)[C@@H]1CCC(C)=C(OB(OC2=C(C)CC[C@@H](C(=C)C)C2)OC2=C(C)CC[C@@H](C(=C)C)C2)C1
InChIInChI=1S/C30H45BO3/c1-19(2)25-13-10-22(7)28(16-25)32-31(33-29-17-26(20(3)4)14-11-23(29)8)34-30-18-27(21(5)6)15-12-24(30)9/h25-27H,1,3,5,10-18H2,2,4,6-9H3/t25-,26-,27-/m1/s1
InChIKeySODGXRUUZNHVRH-ZONZVBGPSA-N
MW464.50 g/mol
LogP8.97
Rot. Bonds9

About tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate

tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate (PubChem CID 139768639) has the molecular formula C30H45BO3 and a molecular weight of 464.50 g/mol. Its IUPAC name is tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate.

Molecular Properties

Compound Nametris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate
PubChem CID139768639
Molecular FormulaC30H45BO3
Molecular Weight464.50 g/mol
Exact Mass464.35
IUPAC Nametris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate
SMILESC=C(C)[C@@H]1CCC(C)=C(OB(OC2=C(C)CC[C@@H](C(=C)C)C2)OC2=C(C)CC[C@@H](C(=C)C)C2)C1
InChIInChI=1S/C30H45BO3/c1-19(2)25-13-10-22(7)28(16-25)32-31(33-29-17-26(20(3)4)14-11-23(29)8)34-30-18-27(21(5)6)15-12-24(30)9/h25-27H,1,3,5,10-18H2,2,4,6-9H3/t25-,26-,27-/m1/s1
InChIKeySODGXRUUZNHVRH-ZONZVBGPSA-N
XLogP8.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate?
The IUPAC name of tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate (CID 139768639) is tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate.
What is the SMILES notation for tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate?
The canonical SMILES for tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate is C=C(C)[C@@H]1CCC(C)=C(OB(OC2=C(C)CC[C@@H](C(=C)C)C2)OC2=C(C)CC[C@@H](C(=C)C)C2)C1.
What is the InChIKey of tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate?
The InChIKey is SODGXRUUZNHVRH-ZONZVBGPSA-N. The full InChI is InChI=1S/C30H45BO3/c1-19(2)25-13-10-22(7)28(16-25)32-31(33-29-17-26(20(3)4)14-11-23(29)8)34-30-18-27(21(5)6)15-12-24(30)9/h25-27H,1,3,5,10-18H2,2,4,6-9H3/t25-,26-,27-/m1/s1.
What are the key properties of tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate?
tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate has a molecular weight of 464.50 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate is sourced from PubChem (CID 139768639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).