[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate

C19H32O4 — CID 21359941

IUPAC[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2COC(C3CCC(C)CC3)OC2)CC1
InChIInChI=1S/C19H32O4/c1-13-3-7-15(8-4-13)18(20)23-17-11-21-19(22-12-17)16-9-5-14(2)6-10-16/h13-17,19H,3-12H2,1-2H3
InChIKeyDDHBLOGRXLAKCP-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.92
Rot. Bonds3

About [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate

[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate (PubChem CID 21359941) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
PubChem CID21359941
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2COC(C3CCC(C)CC3)OC2)CC1
InChIInChI=1S/C19H32O4/c1-13-3-7-15(8-4-13)18(20)23-17-11-21-19(22-12-17)16-9-5-14(2)6-10-16/h13-17,19H,3-12H2,1-2H3
InChIKeyDDHBLOGRXLAKCP-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate (CID 21359941) is [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC2COC(C3CCC(C)CC3)OC2)CC1.
What is the InChIKey of [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is DDHBLOGRXLAKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-13-3-7-15(8-4-13)18(20)23-17-11-21-19(22-12-17)16-9-5-14(2)6-10-16/h13-17,19H,3-12H2,1-2H3.
What are the key properties of [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate?
[2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylcyclohexyl)-1,3-dioxan-5-yl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 21359941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).