(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione

C18H29BO6 — CID 140735206

IUPAC(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione
SMILESCC1(C)OB(/C2=C/CCOC(=O)CCCCC(=O)OCC2)OC1(C)C
InChIInChI=1S/C18H29BO6/c1-17(2)18(3,4)25-19(24-17)14-8-7-12-22-15(20)9-5-6-10-16(21)23-13-11-14/h8H,5-7,9-13H2,1-4H3/b14-8+
InChIKeyCVXPNZCKHSALPX-RIYZIHGNSA-N
MW352.24 g/mol
LogP2.98
Rot. Bonds1

About (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione

(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione (PubChem CID 140735206) has the molecular formula C18H29BO6 and a molecular weight of 352.24 g/mol. Its IUPAC name is (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione.

Molecular Properties

Compound Name(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione
PubChem CID140735206
Molecular FormulaC18H29BO6
Molecular Weight352.24 g/mol
Exact Mass352.21
IUPAC Name(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione
SMILESCC1(C)OB(/C2=C/CCOC(=O)CCCCC(=O)OCC2)OC1(C)C
InChIInChI=1S/C18H29BO6/c1-17(2)18(3,4)25-19(24-17)14-8-7-12-22-15(20)9-5-6-10-16(21)23-13-11-14/h8H,5-7,9-13H2,1-4H3/b14-8+
InChIKeyCVXPNZCKHSALPX-RIYZIHGNSA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609
2-(cyclohexen-1-yl)-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 89442592
(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione
CID 122497441
(10E)-1-oxacyclotridec-10-en-2-one
CID 14539994
1-oxacyclododec-9-en-2-one
CID 86140369
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
4,4,5,5-tetramethyl-2-(1-oxaspiro[5.5]undec-9-en-9-yl)-1,3,2-dioxaborolane
CID 140813860
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
(8E)-1-oxacycloundec-8-ene-2,7-dione
CID 5364708
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione?
The IUPAC name of (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione (CID 140735206) is (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione.
What is the SMILES notation for (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione?
The canonical SMILES for (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione is CC1(C)OB(/C2=C/CCOC(=O)CCCCC(=O)OCC2)OC1(C)C.
What is the InChIKey of (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione?
The InChIKey is CVXPNZCKHSALPX-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H29BO6/c1-17(2)18(3,4)25-19(24-17)14-8-7-12-22-15(20)9-5-6-10-16(21)23-13-11-14/h8H,5-7,9-13H2,1-4H3/b14-8+.
What are the key properties of (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione?
(11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione has a molecular weight of 352.24 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-dioxacyclotetradec-11-ene-2,7-dione is sourced from PubChem (CID 140735206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).