4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane

C23H41BO2 — CID 85266867

IUPAC4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane
SMILESC=C(CC)C(C)CC(C)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C23H41BO2/c1-5-17(2)18(3)16-19(4)24-25-22(20-12-8-6-9-13-20)23(26-24)21-14-10-7-11-15-21/h18-23H,2,5-16H2,1,3-4H3
InChIKeyNOICNXWMGUHFNT-UHFFFAOYSA-N
MW360.39 g/mol
LogP6.80
Rot. Bonds7

About 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane

4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane (PubChem CID 85266867) has the molecular formula C23H41BO2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane
PubChem CID85266867
Molecular FormulaC23H41BO2
Molecular Weight360.39 g/mol
Exact Mass360.32
IUPAC Name4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane
SMILESC=C(CC)C(C)CC(C)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C23H41BO2/c1-5-17(2)18(3)16-19(4)24-25-22(20-12-8-6-9-13-20)23(26-24)21-14-10-7-11-15-21/h18-23H,2,5-16H2,1,3-4H3
InChIKeyNOICNXWMGUHFNT-UHFFFAOYSA-N
XLogP6.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane
CID 10544534
(4R,5R)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3,2-dioxaborolane
CID 10567537
(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 10924722
(4R,5R)-4,5-dicyclohexyl-2-[(Z,2R)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 10935585
(4S,5S)-4,5-dicyclohexyl-2-[(E,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
CID 15083766
(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
CID 15083767
(4R,5R)-2-[(1S,3S)-1-chloro-3-methyl-4-methylidenehexyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15378488
(4R,5R)-2-[(2R)-but-3-en-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 101514314
trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane
CID 134840991
(4R,5R)-4,5-dicyclohexyl-2-[(Z,2S)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 134906402
(4S,5S)-4,5-dicyclohexyl-2-[(Z,3S)-2-methylhex-4-en-3-yl]-1,3,2-dioxaborolane
CID 134906451
(4R,5R)-2-[(Z)-but-2-enyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135082261

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane (CID 85266867) is 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane is C=C(CC)C(C)CC(C)B1OC(C2CCCCC2)C(C2CCCCC2)O1.
What is the InChIKey of 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is NOICNXWMGUHFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41BO2/c1-5-17(2)18(3)16-19(4)24-25-22(20-12-8-6-9-13-20)23(26-24)21-14-10-7-11-15-21/h18-23H,2,5-16H2,1,3-4H3.
What are the key properties of 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane?
4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 360.39 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclohexyl-2-(4-methyl-5-methylideneheptan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 85266867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).