methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate

C17H28O4 — CID 19803254

IUPACmethyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C2OCCO2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C17H28O4/c1-19-15(18)17(16-20-11-12-21-16)9-7-14(8-10-17)13-5-3-2-4-6-13/h13-14,16H,2-12H2,1H3
InChIKeyGWGQIUPVVUBTQX-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.29
Rot. Bonds3

About methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate

methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate (PubChem CID 19803254) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate
PubChem CID19803254
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C2OCCO2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C17H28O4/c1-19-15(18)17(16-20-11-12-21-16)9-7-14(8-10-17)13-5-3-2-4-6-13/h13-14,16H,2-12H2,1H3
InChIKeyGWGQIUPVVUBTQX-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate (CID 19803254) is methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1(C2OCCO2)CCC(C2CCCCC2)CC1.
What is the InChIKey of methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is GWGQIUPVVUBTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-19-15(18)17(16-20-11-12-21-16)9-7-14(8-10-17)13-5-3-2-4-6-13/h13-14,16H,2-12H2,1H3.
What are the key properties of methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate?
methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-1-(1,3-dioxolan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19803254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).