[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate

C25H45BO4 — CID 140735216

IUPAC[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCCCC/C=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H45BO4/c1-7-8-9-10-11-12-13-17-20-23(27)28-21-18-15-14-16-19-22(2)26-29-24(3,4)25(5,6)30-26/h7,19H,1,8-18,20-21H2,2-6H3/b22-19-
InChIKeyYVJAODZOTVPQDP-QOCHGBHMSA-N
MW420.44 g/mol
LogP6.97
Rot. Bonds16

About [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate

[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate (PubChem CID 140735216) has the molecular formula C25H45BO4 and a molecular weight of 420.44 g/mol. Its IUPAC name is [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate.

Molecular Properties

Compound Name[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate
PubChem CID140735216
Molecular FormulaC25H45BO4
Molecular Weight420.44 g/mol
Exact Mass420.34
IUPAC Name[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCCCC/C=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H45BO4/c1-7-8-9-10-11-12-13-17-20-23(27)28-21-18-15-14-16-19-22(2)26-29-24(3,4)25(5,6)30-26/h7,19H,1,8-18,20-21H2,2-6H3/b22-19-
InChIKeyYVJAODZOTVPQDP-QOCHGBHMSA-N
XLogP6.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate with MolForge

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Related Compounds

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
ethane;hexyl dec-9-enoate
CID 142461660
3-trimethylsilyloxypropyl undec-10-enoate
CID 91749273
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
but-3-enyl hept-6-enoate
CID 86101121

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate?
The IUPAC name of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate (CID 140735216) is [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate.
What is the SMILES notation for [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate?
The canonical SMILES for [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate is C=CCCCCCCCCC(=O)OCCCCC/C=C(/C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate?
The InChIKey is YVJAODZOTVPQDP-QOCHGBHMSA-N. The full InChI is InChI=1S/C25H45BO4/c1-7-8-9-10-11-12-13-17-20-23(27)28-21-18-15-14-16-19-22(2)26-29-24(3,4)25(5,6)30-26/h7,19H,1,8-18,20-21H2,2-6H3/b22-19-.
What are the key properties of [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate?
[(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate has a molecular weight of 420.44 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-enyl] undec-10-enoate is sourced from PubChem (CID 140735216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).