[1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate

C31H44O4 — CID 102035905

IUPAC[1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C#CCCCC#CC(OC(=O)C(C)(C)C)C1=CCCCC1)C1=CCCCC1
InChIInChI=1S/C31H44O4/c1-30(2,3)28(32)34-26(24-18-12-10-13-19-24)22-16-8-7-9-17-23-27(25-20-14-11-15-21-25)35-29(33)31(4,5)6/h18,20,26-27H,7-15,19,21H2,1-6H3
InChIKeyVWLCLDKFSYHLEQ-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.08
Rot. Bonds6

About [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate

[1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate (PubChem CID 102035905) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate
PubChem CID102035905
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C#CCCCC#CC(OC(=O)C(C)(C)C)C1=CCCCC1)C1=CCCCC1
InChIInChI=1S/C31H44O4/c1-30(2,3)28(32)34-26(24-18-12-10-13-19-24)22-16-8-7-9-17-23-27(25-20-14-11-15-21-25)35-29(33)31(4,5)6/h18,20,26-27H,7-15,19,21H2,1-6H3
InChIKeyVWLCLDKFSYHLEQ-UHFFFAOYSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate?
The IUPAC name of [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate (CID 102035905) is [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C#CCCCC#CC(OC(=O)C(C)(C)C)C1=CCCCC1)C1=CCCCC1.
What is the InChIKey of [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate?
The InChIKey is VWLCLDKFSYHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-30(2,3)28(32)34-26(24-18-12-10-13-19-24)22-16-8-7-9-17-23-27(25-20-14-11-15-21-25)35-29(33)31(4,5)6/h18,20,26-27H,7-15,19,21H2,1-6H3.
What are the key properties of [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate?
[1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate has a molecular weight of 480.69 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,9-di(cyclohexen-1-yl)-9-(2,2-dimethylpropanoyloxy)nona-2,7-diynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102035905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).