(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine

C18H34BNO2 — CID 177175036

IUPAC(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine
SMILESC=C(C)C/C(=C\C(C)(C)C(C)(C)N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H34BNO2/c1-13(2)11-14(12-15(3,4)16(5,6)20)19-21-17(7,8)18(9,10)22-19/h12H,1,11,20H2,2-10H3/b14-12+
InChIKeyRDXWQPBQGDASLC-WYMLVPIESA-N
MW307.29 g/mol
LogP4.27
Rot. Bonds5

About (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine

(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine (PubChem CID 177175036) has the molecular formula C18H34BNO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine.

Molecular Properties

Compound Name(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine
PubChem CID177175036
Molecular FormulaC18H34BNO2
Molecular Weight307.29 g/mol
Exact Mass307.27
IUPAC Name(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine
SMILESC=C(C)C/C(=C\C(C)(C)C(C)(C)N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H34BNO2/c1-13(2)11-14(12-15(3,4)16(5,6)20)19-21-17(7,8)18(9,10)22-19/h12H,1,11,20H2,2-10H3/b14-12+
InChIKeyRDXWQPBQGDASLC-WYMLVPIESA-N
XLogP4.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
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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Related Compounds

N-prop-2-enyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine;hydrochloride
CID 146155084
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
(Z)-1-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-ene-1,3-diamine
CID 144665195
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170813909
N-methyl-3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813866
2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123982992
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
[2,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]-dimethyl-phenylsilane
CID 100945364
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
tert-butyl N-[3-(5-formylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809018

Frequently Asked Questions

What is the IUPAC name of (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine?
The IUPAC name of (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine (CID 177175036) is (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine.
What is the SMILES notation for (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine?
The canonical SMILES for (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine is C=C(C)C/C(=C\C(C)(C)C(C)(C)N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine?
The InChIKey is RDXWQPBQGDASLC-WYMLVPIESA-N. The full InChI is InChI=1S/C18H34BNO2/c1-13(2)11-14(12-15(3,4)16(5,6)20)19-21-17(7,8)18(9,10)22-19/h12H,1,11,20H2,2-10H3/b14-12+.
What are the key properties of (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine?
(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine has a molecular weight of 307.29 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine is sourced from PubChem (CID 177175036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).