(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol

C27H55BO3 — CID 125479446

IUPAC(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
SMILESCCCCCCCCC(CCCCCCCC)C[C@H](O)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C27H55BO3/c1-7-9-11-13-15-17-19-24(20-18-16-14-12-10-8-2)23-25(29)21-22-28-30-26(3,4)27(5,6)31-28/h24-25,29H,7-23H2,1-6H3/t25-/m1/s1
InChIKeyYQGFJJLLOFZNAP-RUZDIDTESA-N
MW438.55 g/mol
LogP8.34
Rot. Bonds19

About (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol

(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol (PubChem CID 125479446) has the molecular formula C27H55BO3 and a molecular weight of 438.55 g/mol. Its IUPAC name is (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol.

Molecular Properties

Compound Name(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
PubChem CID125479446
Molecular FormulaC27H55BO3
Molecular Weight438.55 g/mol
Exact Mass438.42
IUPAC Name(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol
SMILESCCCCCCCCC(CCCCCCCC)C[C@H](O)CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C27H55BO3/c1-7-9-11-13-15-17-19-24(20-18-16-14-12-10-8-2)23-25(29)21-22-28-30-26(3,4)27(5,6)31-28/h24-25,29H,7-23H2,1-6H3/t25-/m1/s1
InChIKeyYQGFJJLLOFZNAP-RUZDIDTESA-N
XLogP8.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Propan-2-ylhexadecane-1,2-diol
CID 91171603
1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanol
CID 101894308
(1R,2S,6R,9S)-2,6-dimethyl-9-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclodecan-1-ol
CID 138971827
(1S,2S)-1-cyclohexyl-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
CID 154718475
(S)-cyclohexyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanol
CID 154718790
8-Isopropyl-5,11-dimethyl-dodecane-4,5-diol
CID 176507268
(3S,4R,5S)-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylhexan-3-ol
CID 15222422
13-Methyl-10-propan-2-yltetradecane-1,11-diol
CID 23170445
2,3-Dioctylundecane-1,2-diol
CID 53843554
2,3,4,5,6,7,9-Heptamethyldecane-3,8-diol
CID 53872535
5-(4,5-Dicyclohexyl-1,3,2-dioxaborolan-2-yl)-4-methylhexan-3-ol
CID 54383036
6-Ethyl-2-methyl-4-(2-methylpropyl)decane-4,5-diol
CID 57011826

Frequently Asked Questions

What is the IUPAC name of (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol?
The IUPAC name of (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol (CID 125479446) is (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol.
What is the SMILES notation for (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol?
The canonical SMILES for (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol is CCCCCCCCC(CCCCCCCC)C[C@H](O)CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol?
The InChIKey is YQGFJJLLOFZNAP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H55BO3/c1-7-9-11-13-15-17-19-24(20-18-16-14-12-10-8-2)23-25(29)21-22-28-30-26(3,4)27(5,6)31-28/h24-25,29H,7-23H2,1-6H3/t25-/m1/s1.
What are the key properties of (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol?
(3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol has a molecular weight of 438.55 g/mol, XLogP of 8.34, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-octyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)tridecan-3-ol is sourced from PubChem (CID 125479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).