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

C17H27BO — CID 134906641

IUPAC7-methoxy-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(OC)CC(C)(C1)C2
InChIInChI=1S/C17H27BO/c1-14(2)7-6-8-18-12-16(3)9-15(19-5)10-17(4,11-16)13-18/h6,8-9H,1,7,10-13H2,2-5H3/b8-6-
InChIKeyFCIRFZJUOOENKG-VURMDHGXSA-N
MW258.21 g/mol
LogP4.89
Rot. Bonds4

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

7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 134906641) has the molecular formula C17H27BO and a molecular weight of 258.21 g/mol. Its IUPAC name is 7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene
PubChem CID134906641
Molecular FormulaC17H27BO
Molecular Weight258.21 g/mol
Exact Mass258.22
IUPAC Name7-methoxy-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(OC)CC(C)(C1)C2
InChIInChI=1S/C17H27BO/c1-14(2)7-6-8-18-12-16(3)9-15(19-5)10-17(4,11-16)13-18/h6,8-9H,1,7,10-13H2,2-5H3/b8-6-
InChIKeyFCIRFZJUOOENKG-VURMDHGXSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 54.89
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-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene (CID 134906641) is 7-methoxy-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-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-methoxy-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(OC)CC(C)(C1)C2.
What is the InChIKey of 7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is FCIRFZJUOOENKG-VURMDHGXSA-N. The full InChI is InChI=1S/C17H27BO/c1-14(2)7-6-8-18-12-16(3)9-15(19-5)10-17(4,11-16)13-18/h6,8-9H,1,7,10-13H2,2-5H3/b8-6-.
What are the key properties of 7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene?
7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 258.21 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,5-dimethyl-3-[(1Z)-4-methylpenta-1,4-dienyl]-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 134906641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).