methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate

C19H30O5 — CID 135051036

IUPACmethyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate
SMILESCOC(=O)OC1(C#CCCCCOC2CCCCO2)CCCCC1
InChIInChI=1S/C19H30O5/c1-21-18(20)24-19(13-7-4-8-14-19)12-6-2-3-9-15-22-17-11-5-10-16-23-17/h17H,2-5,7-11,13-16H2,1H3
InChIKeyLMBFRCQGPQXPPP-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.19
Rot. Bonds6

About methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate

methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate (PubChem CID 135051036) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate
PubChem CID135051036
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate
SMILESCOC(=O)OC1(C#CCCCCOC2CCCCO2)CCCCC1
InChIInChI=1S/C19H30O5/c1-21-18(20)24-19(13-7-4-8-14-19)12-6-2-3-9-15-22-17-11-5-10-16-23-17/h17H,2-5,7-11,13-16H2,1H3
InChIKeyLMBFRCQGPQXPPP-UHFFFAOYSA-N
XLogP4.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] 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 methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate?
The IUPAC name of methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate (CID 135051036) is methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate.
What is the SMILES notation for methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate?
The canonical SMILES for methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate is COC(=O)OC1(C#CCCCCOC2CCCCO2)CCCCC1.
What is the InChIKey of methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate?
The InChIKey is LMBFRCQGPQXPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-21-18(20)24-19(13-7-4-8-14-19)12-6-2-3-9-15-22-17-11-5-10-16-23-17/h17H,2-5,7-11,13-16H2,1H3.
What are the key properties of methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate?
methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate has a molecular weight of 338.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-[6-(oxan-2-yloxy)hex-1-ynyl]cyclohexyl] carbonate is sourced from PubChem (CID 135051036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).