7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene

C18H29BO — CID 134906240

IUPAC7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)C/C=C\B1CC2(C)C=C(OCC)CC(C)(C1)C2
InChIInChI=1S/C18H29BO/c1-6-20-16-10-17(4)12-18(5,11-16)14-19(13-17)9-7-8-15(2)3/h7,9-10H,2,6,8,11-14H2,1,3-5H3/b9-7-
InChIKeyNZAYOWFEAWCRCS-CLFYSBASSA-N
MW272.24 g/mol
LogP5.28
Rot. Bonds5

About 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene

7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 134906240) has the molecular formula C18H29BO and a molecular weight of 272.24 g/mol. Its IUPAC name is 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene
PubChem CID134906240
Molecular FormulaC18H29BO
Molecular Weight272.24 g/mol
Exact Mass272.23
IUPAC Name7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene
SMILESC=C(C)C/C=C\B1CC2(C)C=C(OCC)CC(C)(C1)C2
InChIInChI=1S/C18H29BO/c1-6-20-16-10-17(4)12-18(5,11-16)14-19(13-17)9-7-8-15(2)3/h7,9-10H,2,6,8,11-14H2,1,3-5H3/b9-7-
InChIKeyNZAYOWFEAWCRCS-CLFYSBASSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.24
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene (CID 134906240) is 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene is C=C(C)C/C=C\B1CC2(C)C=C(OCC)CC(C)(C1)C2.
What is the InChIKey of 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is NZAYOWFEAWCRCS-CLFYSBASSA-N. The full InChI is InChI=1S/C18H29BO/c1-6-20-16-10-17(4)12-18(5,11-16)14-19(13-17)9-7-8-15(2)3/h7,9-10H,2,6,8,11-14H2,1,3-5H3/b9-7-.
What are the key properties of 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 272.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 134906240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).