7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid

C13H23BO4 — CID 174052207

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid
SMILESCC1(C)OB(C=CCCCCC(=O)O)OC1(C)C
InChIInChI=1S/C13H23BO4/c1-12(2)13(3,4)18-14(17-12)10-8-6-5-7-9-11(15)16/h8,10H,5-7,9H2,1-4H3,(H,15,16)
InChIKeyPGPZIMJUTZRSNB-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.82
Rot. Bonds6

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid (PubChem CID 174052207) has the molecular formula C13H23BO4 and a molecular weight of 254.13 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid
PubChem CID174052207
Molecular FormulaC13H23BO4
Molecular Weight254.13 g/mol
Exact Mass254.17
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid
SMILESCC1(C)OB(C=CCCCCC(=O)O)OC1(C)C
InChIInChI=1S/C13H23BO4/c1-12(2)13(3,4)18-14(17-12)10-8-6-5-7-9-11(15)16/h8,10H,5-7,9H2,1-4H3,(H,15,16)
InChIKeyPGPZIMJUTZRSNB-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.82
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-[(E)-5-bromopent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167722175
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid
CID 174052210
lanthanum;tris((Z)-tetradec-9-enoic acid)
CID 155704268
(Z)-dodec-5-enedioic acid
CID 86751837
(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid (CID 174052207) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid is CC1(C)OB(C=CCCCCC(=O)O)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid?
The InChIKey is PGPZIMJUTZRSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BO4/c1-12(2)13(3,4)18-14(17-12)10-8-6-5-7-9-11(15)16/h8,10H,5-7,9H2,1-4H3,(H,15,16).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid has a molecular weight of 254.13 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-6-enoic acid is sourced from PubChem (CID 174052207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).