2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane

C22H38BClO2 — CID 85225451

IUPAC2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESC=C(CC)C(C)CC(Cl)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C22H38BClO2/c1-4-16(2)17(3)15-20(24)23-25-21(18-11-7-5-8-12-18)22(26-23)19-13-9-6-10-14-19/h17-22H,2,4-15H2,1,3H3
InChIKeyVTCZIJKDNPTAER-UHFFFAOYSA-N
MW380.81 g/mol
LogP6.56
Rot. Bonds7

About 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane

2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane (PubChem CID 85225451) has the molecular formula C22H38BClO2 and a molecular weight of 380.81 g/mol. Its IUPAC name is 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
PubChem CID85225451
Molecular FormulaC22H38BClO2
Molecular Weight380.81 g/mol
Exact Mass380.27
IUPAC Name2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane
SMILESC=C(CC)C(C)CC(Cl)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C22H38BClO2/c1-4-16(2)17(3)15-20(24)23-25-21(18-11-7-5-8-12-18)22(26-23)19-13-9-6-10-14-19/h17-22H,2,4-15H2,1,3H3
InChIKeyVTCZIJKDNPTAER-UHFFFAOYSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.81
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
(4R,5R)-2-[(1S,3S)-1-chloro-3-methyl-4-methylidenehexyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15378488
trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane
CID 134840991
(4R,5R)-2-[(1S,2R,4S)-1-chloro-2,4-dimethyl-5-methylideneheptyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135082578
4,5-Dicyclohexyl-2-(6-chloro-2-ethyl-3,5-dimethylhexen-6-yl)-1,3,2-dioxaborolane
CID 85199645
4,5-Dicyclohexyl-2-(2,6-diethyl-3,5-dimethyl-hexen-6-yl)-1,3,2-dioxaborolane
CID 85259566
4,5-Dicyclohexyl-2-(2-ethyl-3,5-dimethylpenten-5-yl)-1,3,2-dioxaborolane
CID 85266867
(4R,5R)-2-[(1S,2S,4S)-1-chloro-2,4-dimethyl-5-methylideneheptyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 10597609
(4R,5R)-2-[(1R,3S)-1-chloro-3-methyl-4-methylidenehexyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 10667510
(4R,5R)-4,5-dicyclohexyl-2-[(3S,4S,6S)-4,6-dimethyl-7-methylidenenonan-3-yl]-1,3,2-dioxaborolane
CID 10763629
(4R,5R)-4,5-dicyclohexyl-2-[(2S,4S)-4-methyl-5-methylideneheptan-2-yl]-1,3,2-dioxaborolane
CID 10784744

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane (CID 85225451) is 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane is C=C(CC)C(C)CC(Cl)B1OC(C2CCCCC2)C(C2CCCCC2)O1.
What is the InChIKey of 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
The InChIKey is VTCZIJKDNPTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38BClO2/c1-4-16(2)17(3)15-20(24)23-25-21(18-11-7-5-8-12-18)22(26-23)19-13-9-6-10-14-19/h17-22H,2,4-15H2,1,3H3.
What are the key properties of 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane?
2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane has a molecular weight of 380.81 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-3-methyl-4-methylidenehexyl)-4,5-dicyclohexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 85225451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).