[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate

C17H24O5 — CID 10913863

IUPAC[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate
SMILESCOC(=O)OC(C#CC1=CCCCC1)CC1COC(C)(C)O1
InChIInChI=1S/C17H24O5/c1-17(2)20-12-15(22-17)11-14(21-16(18)19-3)10-9-13-7-5-4-6-8-13/h7,14-15H,4-6,8,11-12H2,1-3H3
InChIKeySUBIWMOHGODLIB-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.18
Rot. Bonds3

About [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate

[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate (PubChem CID 10913863) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate.

Molecular Properties

Compound Name[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate
PubChem CID10913863
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate
SMILESCOC(=O)OC(C#CC1=CCCCC1)CC1COC(C)(C)O1
InChIInChI=1S/C17H24O5/c1-17(2)20-12-15(22-17)11-14(21-16(18)19-3)10-9-13-7-5-4-6-8-13/h7,14-15H,4-6,8,11-12H2,1-3H3
InChIKeySUBIWMOHGODLIB-UHFFFAOYSA-N
XLogP3.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate 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 [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate?
The IUPAC name of [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate (CID 10913863) is [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate.
What is the SMILES notation for [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate?
The canonical SMILES for [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate is COC(=O)OC(C#CC1=CCCCC1)CC1COC(C)(C)O1.
What is the InChIKey of [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate?
The InChIKey is SUBIWMOHGODLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-17(2)20-12-15(22-17)11-14(21-16(18)19-3)10-9-13-7-5-4-6-8-13/h7,14-15H,4-6,8,11-12H2,1-3H3.
What are the key properties of [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate?
[4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate has a molecular weight of 308.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexen-1-yl)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)but-3-yn-2-yl] methyl carbonate is sourced from PubChem (CID 10913863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).