methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate

C16H26O4 — CID 68842179

IUPACmethyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C2CCCO2)CCCCC1C1CCCO1
InChIInChI=1S/C16H26O4/c1-18-15(17)16(14-8-5-11-20-14)9-3-2-6-12(16)13-7-4-10-19-13/h12-14H,2-11H2,1H3
InChIKeyIBTBAILZNRXNGR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.69
Rot. Bonds3

About methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate

methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate (PubChem CID 68842179) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate
PubChem CID68842179
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C2CCCO2)CCCCC1C1CCCO1
InChIInChI=1S/C16H26O4/c1-18-15(17)16(14-8-5-11-20-14)9-3-2-6-12(16)13-7-4-10-19-13/h12-14H,2-11H2,1H3
InChIKeyIBTBAILZNRXNGR-UHFFFAOYSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate (CID 68842179) is methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1(C2CCCO2)CCCCC1C1CCCO1.
What is the InChIKey of methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is IBTBAILZNRXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-18-15(17)16(14-8-5-11-20-14)9-3-2-6-12(16)13-7-4-10-19-13/h12-14H,2-11H2,1H3.
What are the key properties of methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate?
methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-bis(oxolan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 68842179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).