cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane

C28H51BO2 — CID 121234246

IUPACcyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane
SMILESCCCCCC1CCC(OB(OC2CCC(CCCCC)CC2)C2=CCCCC2)CC1
InChIInChI=1S/C28H51BO2/c1-3-5-8-12-24-16-20-27(21-17-24)30-29(26-14-10-7-11-15-26)31-28-22-18-25(19-23-28)13-9-6-4-2/h14,24-25,27-28H,3-13,15-23H2,1-2H3
InChIKeyHKGGSJXHXLRMDS-UHFFFAOYSA-N
MW430.53 g/mol
LogP8.83
Rot. Bonds13

About cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane

cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane (PubChem CID 121234246) has the molecular formula C28H51BO2 and a molecular weight of 430.53 g/mol. Its IUPAC name is cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane.

Molecular Properties

Compound Namecyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane
PubChem CID121234246
Molecular FormulaC28H51BO2
Molecular Weight430.53 g/mol
Exact Mass430.40
IUPAC Namecyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane
SMILESCCCCCC1CCC(OB(OC2CCC(CCCCC)CC2)C2=CCCCC2)CC1
InChIInChI=1S/C28H51BO2/c1-3-5-8-12-24-16-20-27(21-17-24)30-29(26-14-10-7-11-15-26)31-28-22-18-25(19-23-28)13-9-6-4-2/h14,24-25,27-28H,3-13,15-23H2,1-2H3
InChIKeyHKGGSJXHXLRMDS-UHFFFAOYSA-N
XLogP8.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 58.83
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'}

Analyze cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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
1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane
CID 19070041
1-methoxy-4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19380345
1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane
CID 19380508
1-methoxy-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19380537
1-[(E)-but-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane
CID 19380576
4-Pentylcyclohexyl hydrogen cyclohex-1-EN-1-ylboronate
CID 53445844

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane?
The IUPAC name of cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane (CID 121234246) is cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane.
What is the SMILES notation for cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane?
The canonical SMILES for cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane is CCCCCC1CCC(OB(OC2CCC(CCCCC)CC2)C2=CCCCC2)CC1.
What is the InChIKey of cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane?
The InChIKey is HKGGSJXHXLRMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51BO2/c1-3-5-8-12-24-16-20-27(21-17-24)30-29(26-14-10-7-11-15-26)31-28-22-18-25(19-23-28)13-9-6-4-2/h14,24-25,27-28H,3-13,15-23H2,1-2H3.
What are the key properties of cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane?
cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane has a molecular weight of 430.53 g/mol, XLogP of 8.83, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl-bis[(4-pentylcyclohexyl)oxy]borane is sourced from PubChem (CID 121234246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).