methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate

C16H27BO4 — CID 155677529

IUPACmethyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate
SMILESC=C(C)CC/C=C(/CB1OC(C)(C)C(C)(C)O1)C(=O)OC
InChIInChI=1S/C16H27BO4/c1-12(2)9-8-10-13(14(18)19-7)11-17-20-15(3,4)16(5,6)21-17/h10H,1,8-9,11H2,2-7H3/b13-10-
InChIKeyBJXZZSSQOIXQOU-RAXLEYEMSA-N
MW294.20 g/mol
LogP3.53
Rot. Bonds6

About methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate

methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate (PubChem CID 155677529) has the molecular formula C16H27BO4 and a molecular weight of 294.20 g/mol. Its IUPAC name is methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate
PubChem CID155677529
Molecular FormulaC16H27BO4
Molecular Weight294.20 g/mol
Exact Mass294.20
IUPAC Namemethyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate
SMILESC=C(C)CC/C=C(/CB1OC(C)(C)C(C)(C)O1)C(=O)OC
InChIInChI=1S/C16H27BO4/c1-12(2)9-8-10-13(14(18)19-7)11-17-20-15(3,4)16(5,6)21-17/h10H,1,8-9,11H2,2-7H3/b13-10-
InChIKeyBJXZZSSQOIXQOU-RAXLEYEMSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate 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

methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate
CID 73025701
methyl (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-6-methylhepta-2,6-dienoate
CID 10831056
3-ethyl-7-methylocta-3,7-dien-2-one
CID 54536933
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,3,2-dioxaborolane
CID 11748396
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
methyl (Z)-2-butylhept-2-enoate
CID 11550182
2,6-dimethylocta-1,5-diene
CID 54025904
(4E)-4,8-dimethylnona-4,8-dien-3-one
CID 20501743
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate?
The IUPAC name of methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate (CID 155677529) is methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate.
What is the SMILES notation for methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate?
The canonical SMILES for methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate is C=C(C)CC/C=C(/CB1OC(C)(C)C(C)(C)O1)C(=O)OC.
What is the InChIKey of methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate?
The InChIKey is BJXZZSSQOIXQOU-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H27BO4/c1-12(2)9-8-10-13(14(18)19-7)11-17-20-15(3,4)16(5,6)21-17/h10H,1,8-9,11H2,2-7H3/b13-10-.
What are the key properties of methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate?
methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate has a molecular weight of 294.20 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-6-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]hepta-2,6-dienoate is sourced from PubChem (CID 155677529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).